REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ci3_1_M DATA FIRST_RESID 1 DATA SEQUENCE YPFWAQQNYA NPREATGRIV CANCHLAAKP AEIEVPQAVL PDSVFKAVVK DATA SEQUENCE IPYDHSVQQV QADGSKGPLN VGAVLMLPEG FTIAPEDRIP EEMKEEVGPS DATA SEQUENCE YLFQPYADDK QNIVLVGPLP GDEYEEIVFP VLSPNPATNK SVAFGKYSIH DATA SEQUENCE LGANRGRGQI YPTGEKSNNA VYNASAAGVI TAIAKADDGS AEVKIRTEDG DATA SEQUENCE TTIVDKIPAG PELIVSEGEE VAAGAALTNN PNVGGFGQKD TEIVLQSPN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.916 175.900 0.027 0.000 1.272 1 Y CA 0.000 58.032 58.100 -0.114 0.000 1.940 1 Y CB 0.000 38.164 38.460 -0.494 0.000 1.050 2 P HA -0.171 nan 4.420 nan 0.000 0.216 2 P C 1.621 179.029 177.300 0.180 0.000 1.150 2 P CA 1.564 64.774 63.100 0.183 0.000 0.843 2 P CB 0.077 31.868 31.700 0.153 0.000 0.787 3 F N -1.267 118.689 119.950 0.009 0.000 2.216 3 F HA -0.145 4.382 4.527 -0.000 0.000 0.300 3 F C 1.571 177.482 175.800 0.186 0.000 1.085 3 F CA 1.171 59.168 58.000 -0.005 0.000 1.326 3 F CB -0.554 38.380 39.000 -0.109 0.000 1.027 3 F HN -0.067 nan 8.300 nan 0.000 0.497 4 W N 0.190 121.559 121.300 0.114 0.000 2.519 4 W HA 0.123 4.783 4.660 -0.000 0.000 0.266 4 W C 2.464 179.006 176.519 0.039 0.000 1.253 4 W CA 0.963 58.324 57.345 0.027 0.000 1.274 4 W CB -1.621 27.935 29.460 0.160 0.000 1.114 4 W HN 0.136 nan 8.180 nan 0.000 0.596 5 A N 0.296 123.306 122.820 0.316 0.000 1.872 5 A HA -0.214 4.105 4.320 -0.000 0.000 0.214 5 A C 1.962 179.709 177.584 0.272 0.000 1.187 5 A CA 1.541 53.805 52.037 0.378 0.000 0.614 5 A CB -0.826 18.373 19.000 0.332 0.000 0.826 5 A HN 0.301 nan 8.150 nan 0.000 0.442 6 Q N -0.546 119.201 119.800 -0.089 0.000 2.112 6 Q HA -0.259 4.080 4.340 -0.000 0.000 0.206 6 Q C 2.285 178.143 176.000 -0.236 0.000 0.987 6 Q CA 1.904 57.479 55.803 -0.381 0.000 0.858 6 Q CB -0.228 28.177 28.738 -0.554 0.000 0.905 6 Q HN 0.750 nan 8.270 nan 0.000 0.420 7 Q N -0.270 119.332 119.800 -0.330 0.000 2.224 7 Q HA -0.066 4.274 4.340 -0.000 0.000 0.203 7 Q C 1.247 177.138 176.000 -0.182 0.000 0.970 7 Q CA 0.782 56.414 55.803 -0.285 0.000 0.865 7 Q CB 0.180 28.723 28.738 -0.325 0.000 0.922 7 Q HN 0.416 nan 8.270 nan 0.000 0.445 8 N N -1.205 117.390 118.700 -0.175 0.000 2.250 8 N HA 0.054 4.794 4.740 -0.000 0.000 0.190 8 N C -0.830 174.265 175.510 -0.693 0.000 1.116 8 N CA 0.316 53.102 53.050 -0.440 0.000 0.881 8 N CB 0.888 39.022 38.487 -0.588 0.000 1.006 8 N HN 0.122 nan 8.380 nan 0.000 0.491 9 Y N -0.305 120.032 120.300 0.062 0.000 2.322 9 Y HA 0.442 4.992 4.550 -0.000 0.000 0.324 9 Y C 0.735 176.737 175.900 0.170 0.000 1.027 9 Y CA -0.864 57.292 58.100 0.093 0.000 1.179 9 Y CB 1.463 39.981 38.460 0.097 0.000 1.136 9 Y HN -0.146 nan 8.280 nan 0.000 0.449 10 A N 2.145 125.093 122.820 0.215 0.000 1.933 10 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 10 A C 0.866 178.563 177.584 0.189 0.000 1.175 10 A CA 1.404 53.566 52.037 0.209 0.000 0.628 10 A CB -0.113 18.953 19.000 0.111 0.000 0.814 10 A HN 0.598 nan 8.150 nan 0.000 0.444 11 N N -0.481 118.284 118.700 0.109 0.000 2.446 11 N HA 0.282 5.021 4.740 -0.000 0.000 0.265 11 N C -2.370 173.094 175.510 -0.077 0.000 0.975 11 N CA -1.982 51.046 53.050 -0.036 0.000 0.928 11 N CB 1.950 40.424 38.487 -0.023 0.000 1.160 11 N HN 0.011 nan 8.380 nan 0.000 0.495 12 P HA 0.013 nan 4.420 nan 0.000 0.241 12 P C -0.140 177.044 177.300 -0.193 0.000 1.191 12 P CA 0.433 63.378 63.100 -0.258 0.000 0.771 12 P CB 0.664 32.075 31.700 -0.482 0.000 0.929 13 R N 0.973 121.373 120.500 -0.165 0.000 2.337 13 R HA 0.237 4.577 4.340 -0.000 0.000 0.319 13 R C -0.116 176.114 176.300 -0.115 0.000 0.954 13 R CA -0.465 55.548 56.100 -0.145 0.000 0.840 13 R CB 1.122 31.321 30.300 -0.169 0.000 1.164 13 R HN -0.021 nan 8.270 nan 0.000 0.472 14 E N 1.966 122.104 120.200 -0.104 0.000 2.391 14 E HA 0.078 4.428 4.350 -0.000 0.000 0.255 14 E C 0.974 177.534 176.600 -0.066 0.000 1.187 14 E CA 0.194 56.553 56.400 -0.069 0.000 0.941 14 E CB 0.623 30.287 29.700 -0.061 0.000 1.010 14 E HN 0.735 nan 8.360 nan 0.000 0.458 15 A N 1.083 123.878 122.820 -0.043 0.000 1.948 15 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 15 A C 2.137 179.693 177.584 -0.045 0.000 1.177 15 A CA 2.368 54.382 52.037 -0.038 0.000 0.636 15 A CB -1.153 17.834 19.000 -0.021 0.000 0.815 15 A HN 0.730 nan 8.150 nan 0.000 0.449 16 T N -4.462 110.066 114.554 -0.044 0.000 3.160 16 T HA 0.376 4.726 4.350 -0.000 0.000 0.257 16 T C 1.456 176.119 174.700 -0.061 0.000 1.147 16 T CA 1.096 63.171 62.100 -0.042 0.000 1.064 16 T CB 0.017 68.866 68.868 -0.030 0.000 0.949 16 T HN 1.743 nan 8.240 nan 0.000 0.526 17 G N 1.537 110.281 108.800 -0.094 0.000 2.194 17 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.236 17 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.236 17 G C 0.172 175.005 174.900 -0.111 0.000 0.987 17 G CA -0.045 44.967 45.100 -0.147 0.000 0.635 17 G HN 0.829 nan 8.290 nan 0.000 0.520 18 R N 0.729 121.190 120.500 -0.065 0.000 2.489 18 R HA 0.512 4.852 4.340 -0.000 0.000 0.287 18 R C 0.273 176.549 176.300 -0.040 0.000 1.053 18 R CA -0.322 55.763 56.100 -0.025 0.000 1.036 18 R CB 0.053 30.341 30.300 -0.021 0.000 0.966 18 R HN 0.296 nan 8.270 nan 0.000 0.432 19 I N 5.595 126.189 120.570 0.040 0.000 2.365 19 I HA -0.014 4.156 4.170 -0.000 0.000 0.291 19 I C 1.769 177.793 176.117 -0.154 0.000 1.004 19 I CA -0.481 60.823 61.300 0.008 0.000 1.311 19 I CB 1.915 40.046 38.000 0.220 0.000 1.401 19 I HN 0.645 nan 8.210 nan 0.000 0.491 20 V N 2.504 122.233 119.914 -0.308 0.000 2.828 20 V HA -0.246 3.874 4.120 -0.000 0.000 0.260 20 V C 1.911 177.693 176.094 -0.519 0.000 1.101 20 V CA 1.392 63.354 62.300 -0.564 0.000 1.123 20 V CB -1.359 29.803 31.823 -1.101 0.000 0.704 20 V HN 0.985 nan 8.190 nan 0.000 0.493 21 C N 1.158 120.117 119.300 -0.568 0.000 2.419 21 C HA 0.103 4.563 4.460 -0.000 0.000 0.281 21 C C 3.212 177.833 174.990 -0.615 0.000 1.336 21 C CA 0.803 59.437 59.018 -0.640 0.000 1.770 21 C CB -1.856 25.139 27.740 -1.242 0.000 1.929 21 C HN 0.735 nan 8.230 nan 0.000 0.509 22 A N 1.463 123.883 122.820 -0.666 0.000 2.125 22 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 22 A C 1.871 179.377 177.584 -0.130 0.000 1.156 22 A CA 1.341 53.231 52.037 -0.245 0.000 0.671 22 A CB -0.506 18.493 19.000 -0.002 0.000 0.794 22 A HN 0.693 nan 8.150 nan 0.000 0.459 23 N N -0.782 117.818 118.700 -0.166 0.000 2.453 23 N HA -0.086 4.654 4.740 -0.000 0.000 0.183 23 N C 1.019 176.483 175.510 -0.076 0.000 1.041 23 N CA 1.487 54.486 53.050 -0.085 0.000 0.900 23 N CB -0.203 38.259 38.487 -0.041 0.000 0.961 23 N HN 0.586 nan 8.380 nan 0.000 0.443 24 C N -1.698 117.532 119.300 -0.116 0.000 3.637 24 C HA 0.197 4.656 4.460 -0.000 0.000 0.439 24 C C 0.449 175.244 174.990 -0.325 0.000 1.443 24 C CA -0.491 58.407 59.018 -0.201 0.000 2.037 24 C CB 0.018 27.625 27.740 -0.221 0.000 2.957 24 C HN 0.328 nan 8.230 nan 0.000 0.669 25 H N 2.110 121.101 119.070 -0.131 0.000 2.746 25 H HA 0.302 4.858 4.556 -0.000 0.000 0.269 25 H C 0.794 176.107 175.328 -0.026 0.000 1.248 25 H CA 0.117 56.117 56.048 -0.080 0.000 1.258 25 H CB 0.531 30.244 29.762 -0.081 0.000 1.441 25 H HN 0.410 nan 8.280 nan 0.000 0.508 26 L N 0.999 122.235 121.223 0.021 0.000 2.291 26 L HA 0.073 4.413 4.340 -0.000 0.000 0.214 26 L C 1.414 178.320 176.870 0.060 0.000 1.120 26 L CA 0.333 55.189 54.840 0.026 0.000 0.799 26 L CB -0.018 42.027 42.059 -0.022 0.000 0.925 26 L HN 0.360 nan 8.230 nan 0.000 0.446 27 A N 0.444 123.312 122.820 0.079 0.000 2.304 27 A HA 0.702 5.022 4.320 -0.000 0.000 0.301 27 A C 0.038 177.680 177.584 0.096 0.000 1.132 27 A CA -0.285 51.794 52.037 0.070 0.000 0.819 27 A CB 0.639 19.671 19.000 0.052 0.000 1.094 27 A HN 0.151 nan 8.150 nan 0.000 0.492 28 A N 1.783 124.641 122.820 0.064 0.000 2.309 28 A HA 0.695 5.014 4.320 -0.000 0.000 0.298 28 A C 0.015 177.611 177.584 0.020 0.000 1.165 28 A CA -0.312 51.752 52.037 0.044 0.000 0.821 28 A CB 0.476 19.491 19.000 0.024 0.000 1.102 28 A HN 0.763 nan 8.150 nan 0.000 0.500 29 K N 1.466 121.861 120.400 -0.008 0.000 2.536 29 K HA 0.640 4.960 4.320 -0.000 0.000 0.269 29 K C -3.076 173.495 176.600 -0.047 0.000 0.965 29 K CA -1.846 54.436 56.287 -0.008 0.000 0.860 29 K CB 2.019 34.527 32.500 0.014 0.000 1.423 29 K HN 0.370 nan 8.250 nan 0.000 0.438 30 P HA 0.264 nan 4.420 nan 0.000 0.269 30 P C -1.610 175.656 177.300 -0.058 0.000 1.215 30 P CA -0.438 62.638 63.100 -0.040 0.000 0.780 30 P CB 0.900 32.595 31.700 -0.008 0.000 0.898 31 A N 1.573 124.348 122.820 -0.075 0.000 2.381 31 A HA 0.572 4.892 4.320 -0.000 0.000 0.299 31 A C -0.898 176.662 177.584 -0.040 0.000 1.049 31 A CA -0.465 51.527 52.037 -0.076 0.000 0.715 31 A CB 1.196 20.100 19.000 -0.160 0.000 1.222 31 A HN 0.394 nan 8.150 nan 0.000 0.428 32 E N 1.246 121.443 120.200 -0.006 0.000 2.238 32 E HA 0.642 4.992 4.350 -0.000 0.000 0.267 32 E C -1.328 175.280 176.600 0.013 0.000 0.887 32 E CA -0.417 55.985 56.400 0.004 0.000 0.769 32 E CB 2.827 32.540 29.700 0.021 0.000 1.187 32 E HN 0.693 nan 8.360 nan 0.000 0.416 33 I N 0.473 121.044 120.570 0.003 0.000 2.644 33 I HA 0.267 4.436 4.170 -0.000 0.000 0.291 33 I C -1.418 174.704 176.117 0.008 0.000 1.180 33 I CA -0.417 60.884 61.300 0.002 0.000 1.040 33 I CB 1.881 39.859 38.000 -0.037 0.000 1.255 33 I HN 0.426 nan 8.210 nan 0.000 0.422 34 E N 7.260 127.479 120.200 0.031 0.000 2.224 34 E HA 0.672 5.021 4.350 -0.000 0.000 0.265 34 E C -1.711 174.928 176.600 0.065 0.000 0.878 34 E CA -0.691 55.731 56.400 0.037 0.000 0.759 34 E CB 2.240 31.967 29.700 0.045 0.000 1.164 34 E HN 0.514 nan 8.360 nan 0.000 0.414 35 V N 0.952 120.899 119.914 0.055 0.000 3.130 35 V HA 0.689 4.809 4.120 -0.000 0.000 0.310 35 V C -2.696 173.413 176.094 0.027 0.000 1.158 35 V CA -2.190 60.169 62.300 0.099 0.000 1.029 35 V CB 1.045 32.932 31.823 0.107 0.000 1.057 35 V HN 0.584 nan 8.190 nan 0.000 0.436 36 P HA 0.269 nan 4.420 nan 0.000 0.271 36 P C 0.464 177.707 177.300 -0.094 0.000 1.233 36 P CA -0.125 62.948 63.100 -0.044 0.000 0.789 36 P CB 0.534 32.196 31.700 -0.063 0.000 0.951 37 Q N 0.081 119.837 119.800 -0.072 0.000 2.119 37 Q HA -0.002 4.338 4.340 -0.000 0.000 0.201 37 Q C 0.183 176.121 176.000 -0.103 0.000 0.972 37 Q CA 1.143 56.900 55.803 -0.077 0.000 0.847 37 Q CB 0.023 28.728 28.738 -0.055 0.000 0.903 37 Q HN 0.618 nan 8.270 nan 0.000 0.433 38 A N -0.910 121.844 122.820 -0.110 0.000 2.587 38 A HA 0.666 4.985 4.320 -0.000 0.000 0.293 38 A C -1.515 175.986 177.584 -0.138 0.000 1.087 38 A CA -0.622 51.348 52.037 -0.112 0.000 0.692 38 A CB 2.080 21.038 19.000 -0.071 0.000 1.291 38 A HN 0.009 nan 8.150 nan 0.000 0.407 39 V N 1.363 121.203 119.914 -0.123 0.000 2.888 39 V HA 0.418 4.538 4.120 -0.000 0.000 0.309 39 V C -0.299 175.794 176.094 -0.001 0.000 1.114 39 V CA -0.479 61.756 62.300 -0.108 0.000 0.940 39 V CB 1.807 33.454 31.823 -0.293 0.000 1.021 39 V HN 0.874 nan 8.190 nan 0.000 0.426 40 L N 5.264 126.503 121.223 0.027 0.000 2.466 40 L HA 0.411 4.751 4.340 -0.000 0.000 0.257 40 L C -1.937 174.984 176.870 0.084 0.000 1.189 40 L CA -1.568 53.308 54.840 0.060 0.000 0.813 40 L CB 1.225 43.309 42.059 0.042 0.000 1.118 40 L HN 0.429 nan 8.230 nan 0.000 0.471 41 P HA -0.062 nan 4.420 nan 0.000 0.269 41 P C -0.415 176.905 177.300 0.032 0.000 1.215 41 P CA 0.037 63.190 63.100 0.089 0.000 0.780 41 P CB 0.424 32.242 31.700 0.196 0.000 0.898 42 D N -0.257 120.127 120.400 -0.026 0.000 2.692 42 D HA -0.155 4.485 4.640 -0.000 0.000 0.233 42 D C -0.955 175.352 176.300 0.012 0.000 1.172 42 D CA 1.046 55.032 54.000 -0.023 0.000 0.636 42 D CB -1.266 39.528 40.800 -0.010 0.000 1.028 42 D HN 0.248 nan 8.370 nan 0.000 0.419 43 S N -1.074 114.649 115.700 0.038 0.000 2.568 43 S HA 0.714 5.184 4.470 -0.000 0.000 0.293 43 S C -0.387 174.297 174.600 0.141 0.000 1.089 43 S CA -0.848 57.402 58.200 0.084 0.000 0.945 43 S CB 2.417 65.678 63.200 0.101 0.000 1.077 43 S HN 0.102 nan 8.310 nan 0.000 0.485 44 V N 3.533 123.519 119.914 0.119 0.000 2.427 44 V HA 0.678 4.798 4.120 -0.000 0.000 0.286 44 V C -0.663 175.542 176.094 0.184 0.000 1.034 44 V CA -0.423 61.927 62.300 0.084 0.000 0.893 44 V CB 0.332 32.161 31.823 0.010 0.000 0.982 44 V HN 0.790 nan 8.190 nan 0.000 0.452 45 F N 2.202 122.178 119.950 0.043 0.000 2.650 45 F HA 0.781 5.308 4.527 -0.000 0.000 0.320 45 F C -0.636 175.197 175.800 0.054 0.000 1.091 45 F CA -1.560 56.471 58.000 0.051 0.000 0.962 45 F CB 1.593 40.632 39.000 0.065 0.000 1.363 45 F HN 0.212 nan 8.300 nan 0.000 0.482 46 K N 1.309 121.816 120.400 0.178 0.000 2.159 46 K HA 0.769 5.088 4.320 -0.000 0.000 0.266 46 K C -1.096 175.609 176.600 0.175 0.000 0.975 46 K CA -0.977 55.359 56.287 0.081 0.000 0.865 46 K CB 1.918 34.483 32.500 0.109 0.000 1.087 46 K HN 0.846 nan 8.250 nan 0.000 0.446 47 A N 2.706 125.582 122.820 0.094 0.000 2.285 47 A HA 0.415 4.735 4.320 -0.000 0.000 0.310 47 A C -0.633 177.054 177.584 0.172 0.000 1.266 47 A CA -0.715 51.388 52.037 0.111 0.000 0.832 47 A CB 0.721 19.691 19.000 -0.051 0.000 1.163 47 A HN 0.439 nan 8.150 nan 0.000 0.499 48 V N 3.756 123.759 119.914 0.149 0.000 2.370 48 V HA 0.371 4.491 4.120 -0.000 0.000 0.279 48 V C -0.088 176.099 176.094 0.155 0.000 1.029 48 V CA -0.386 62.019 62.300 0.174 0.000 0.870 48 V CB 1.242 33.140 31.823 0.126 0.000 0.984 48 V HN 0.613 nan 8.190 nan 0.000 0.451 49 V N 5.919 125.971 119.914 0.231 0.000 2.513 49 V HA 0.546 4.666 4.120 -0.000 0.000 0.299 49 V C -0.050 176.149 176.094 0.175 0.000 1.035 49 V CA -0.802 61.616 62.300 0.197 0.000 0.889 49 V CB 1.909 33.919 31.823 0.312 0.000 0.988 49 V HN 0.844 nan 8.190 nan 0.000 0.440 50 K N 4.866 125.340 120.400 0.123 0.000 2.375 50 K HA 0.711 5.031 4.320 -0.000 0.000 0.249 50 K C -1.249 175.414 176.600 0.104 0.000 0.942 50 K CA -0.663 55.694 56.287 0.117 0.000 0.806 50 K CB 2.734 35.287 32.500 0.088 0.000 1.227 50 K HN 0.506 nan 8.250 nan 0.000 0.430 51 I N 3.527 124.177 120.570 0.133 0.000 2.796 51 I HA 0.183 4.353 4.170 -0.000 0.000 0.279 51 I C -2.259 173.970 176.117 0.187 0.000 1.289 51 I CA -1.879 59.501 61.300 0.135 0.000 1.021 51 I CB 1.194 39.285 38.000 0.153 0.000 1.414 51 I HN 0.291 nan 8.210 nan 0.000 0.562 52 P HA 0.146 nan 4.420 nan 0.000 0.268 52 P C -1.310 176.094 177.300 0.174 0.000 1.205 52 P CA 0.559 63.724 63.100 0.108 0.000 0.771 52 P CB 0.701 32.437 31.700 0.060 0.000 0.858 53 Y N -1.640 118.623 120.300 -0.062 0.000 2.702 53 Y HA 0.376 4.926 4.550 -0.000 0.000 0.336 53 Y C -1.294 174.510 175.900 -0.160 0.000 1.203 53 Y CA -1.459 56.572 58.100 -0.115 0.000 1.072 53 Y CB 0.243 38.614 38.460 -0.148 0.000 1.327 53 Y HN 0.159 nan 8.280 nan 0.000 0.456 54 D N 1.828 122.214 120.400 -0.023 0.000 2.338 54 D HA 0.092 4.732 4.640 -0.000 0.000 0.255 54 D C 0.758 177.001 176.300 -0.095 0.000 1.237 54 D CA 0.395 54.365 54.000 -0.051 0.000 0.883 54 D CB 0.332 41.159 40.800 0.045 0.000 1.087 54 D HN 0.807 nan 8.370 nan 0.000 0.485 55 H N 1.659 120.610 119.070 -0.199 0.000 2.561 55 H HA -0.086 4.470 4.556 -0.000 0.000 0.278 55 H C 1.699 177.053 175.328 0.044 0.000 1.014 55 H CA 0.893 56.879 56.048 -0.103 0.000 1.211 55 H CB 0.363 30.015 29.762 -0.183 0.000 1.365 55 H HN 0.358 nan 8.280 nan 0.000 0.594 56 S N 0.110 115.882 115.700 0.120 0.000 2.558 56 S HA 0.064 4.534 4.470 -0.000 0.000 0.217 56 S C 0.755 175.411 174.600 0.092 0.000 0.975 56 S CA -0.338 57.920 58.200 0.095 0.000 0.912 56 S CB -0.060 63.179 63.200 0.065 0.000 0.776 56 S HN -0.059 nan 8.310 nan 0.000 0.526 57 V N 2.605 122.586 119.914 0.111 0.000 2.394 57 V HA 0.375 4.495 4.120 -0.000 0.000 0.282 57 V C -0.111 176.043 176.094 0.099 0.000 1.031 57 V CA -0.667 61.689 62.300 0.095 0.000 0.881 57 V CB 1.439 33.315 31.823 0.089 0.000 0.982 57 V HN 0.459 nan 8.190 nan 0.000 0.451 58 Q N 3.436 123.278 119.800 0.070 0.000 2.205 58 Q HA 0.521 4.861 4.340 -0.000 0.000 0.249 58 Q C -0.385 175.635 176.000 0.034 0.000 0.948 58 Q CA -0.602 55.235 55.803 0.057 0.000 0.895 58 Q CB 2.019 30.789 28.738 0.053 0.000 1.249 58 Q HN 0.854 nan 8.270 nan 0.000 0.458 59 Q N -1.058 118.754 119.800 0.020 0.000 2.359 59 Q HA 0.577 4.917 4.340 -0.000 0.000 0.275 59 Q C -0.997 175.015 176.000 0.020 0.000 1.082 59 Q CA -0.890 54.918 55.803 0.009 0.000 0.849 59 Q CB 1.215 29.942 28.738 -0.018 0.000 1.377 59 Q HN 0.317 nan 8.270 nan 0.000 0.452 60 V N 2.415 122.342 119.914 0.021 0.000 2.521 60 V HA 0.040 4.160 4.120 -0.000 0.000 0.286 60 V C 0.121 176.236 176.094 0.035 0.000 1.034 60 V CA 0.059 62.376 62.300 0.029 0.000 1.045 60 V CB 0.653 32.495 31.823 0.032 0.000 0.974 60 V HN 0.743 nan 8.190 nan 0.000 0.480 61 Q N 2.953 122.779 119.800 0.043 0.000 2.166 61 Q HA 0.559 4.899 4.340 -0.000 0.000 0.226 61 Q C 1.497 177.540 176.000 0.072 0.000 0.989 61 Q CA -0.234 55.602 55.803 0.056 0.000 0.966 61 Q CB 0.944 29.714 28.738 0.054 0.000 1.173 61 Q HN 0.751 nan 8.270 nan 0.000 0.509 62 A N 1.120 123.997 122.820 0.095 0.000 1.986 62 A HA -0.222 4.097 4.320 -0.000 0.000 0.220 62 A C 1.283 178.919 177.584 0.087 0.000 1.171 62 A CA 2.263 54.372 52.037 0.120 0.000 0.640 62 A CB -0.606 18.480 19.000 0.143 0.000 0.811 62 A HN 0.842 nan 8.150 nan 0.000 0.451 63 D N -2.549 117.889 120.400 0.064 0.000 2.328 63 D HA 0.294 4.933 4.640 -0.000 0.000 0.226 63 D C 1.166 177.486 176.300 0.034 0.000 1.066 63 D CA 0.972 54.999 54.000 0.045 0.000 0.861 63 D CB -0.466 40.356 40.800 0.037 0.000 0.912 63 D HN 0.782 nan 8.370 nan 0.000 0.521 64 G N 0.235 109.058 108.800 0.038 0.000 2.253 64 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.251 64 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.251 64 G C 0.501 175.416 174.900 0.024 0.000 0.998 64 G CA 0.503 45.618 45.100 0.026 0.000 0.621 64 G HN 0.856 nan 8.290 nan 0.000 0.524 65 S N 0.449 116.165 115.700 0.027 0.000 2.645 65 S HA 0.691 5.161 4.470 -0.000 0.000 0.266 65 S C 0.197 174.815 174.600 0.030 0.000 1.258 65 S CA -0.426 57.789 58.200 0.026 0.000 0.990 65 S CB 1.618 64.833 63.200 0.026 0.000 0.967 65 S HN 0.324 nan 8.310 nan 0.000 0.556 66 K N 0.854 121.271 120.400 0.029 0.000 2.174 66 K HA 0.655 4.975 4.320 -0.000 0.000 0.275 66 K C 0.362 176.984 176.600 0.037 0.000 1.015 66 K CA -0.182 56.124 56.287 0.032 0.000 0.933 66 K CB 1.128 33.647 32.500 0.031 0.000 1.025 66 K HN 0.923 nan 8.250 nan 0.000 0.463 67 G N 2.213 111.037 108.800 0.040 0.000 2.663 67 G HA2 0.439 4.399 3.960 -0.000 0.000 0.299 67 G HA3 0.439 4.399 3.960 -0.000 0.000 0.299 67 G C -3.013 171.918 174.900 0.052 0.000 1.372 67 G CA -0.819 44.308 45.100 0.046 0.000 0.781 67 G HN 0.269 nan 8.290 nan 0.000 0.491 68 P HA 0.460 nan 4.420 nan 0.000 0.274 68 P C -0.894 176.429 177.300 0.038 0.000 1.256 68 P CA -0.276 62.873 63.100 0.082 0.000 0.795 68 P CB 1.243 33.008 31.700 0.109 0.000 1.038 69 L N 1.663 122.886 121.223 0.000 0.000 2.344 69 L HA 0.434 4.774 4.340 -0.000 0.000 0.272 69 L C 0.811 177.653 176.870 -0.047 0.000 1.035 69 L CA -0.338 54.425 54.840 -0.128 0.000 0.807 69 L CB 0.489 42.252 42.059 -0.494 0.000 1.237 69 L HN 0.298 nan 8.230 nan 0.000 0.442 70 N N 0.181 118.856 118.700 -0.042 0.000 2.404 70 N HA 0.739 5.479 4.740 -0.000 0.000 0.297 70 N C -1.040 174.461 175.510 -0.015 0.000 1.163 70 N CA -0.422 52.639 53.050 0.019 0.000 0.864 70 N CB 2.617 41.136 38.487 0.053 0.000 1.247 70 N HN 0.377 nan 8.380 nan 0.000 0.510 71 V N -2.787 117.143 119.914 0.025 0.000 3.074 71 V HA 1.058 5.178 4.120 -0.000 0.000 0.314 71 V C 0.164 176.266 176.094 0.013 0.000 1.117 71 V CA -0.677 61.637 62.300 0.023 0.000 1.014 71 V CB 1.521 33.401 31.823 0.095 0.000 1.057 71 V HN 0.763 nan 8.190 nan 0.000 0.438 72 G N -0.249 108.569 108.800 0.030 0.000 2.576 72 G HA2 0.963 4.923 3.960 -0.000 0.000 0.290 72 G HA3 0.963 4.923 3.960 -0.000 0.000 0.290 72 G C -1.095 173.869 174.900 0.107 0.000 1.442 72 G CA -0.130 44.998 45.100 0.047 0.000 0.792 72 G HN 1.992 nan 8.290 nan 0.000 0.491 73 A N -1.304 121.614 122.820 0.163 0.000 2.601 73 A HA 0.871 5.191 4.320 -0.000 0.000 0.291 73 A C -1.697 176.041 177.584 0.257 0.000 1.075 73 A CA -0.210 51.960 52.037 0.222 0.000 0.671 73 A CB 1.649 20.800 19.000 0.253 0.000 1.277 73 A HN 2.152 nan 8.150 nan 0.000 0.417 74 V N 1.279 121.335 119.914 0.238 0.000 2.444 74 V HA 0.735 4.855 4.120 -0.000 0.000 0.294 74 V C -1.648 174.521 176.094 0.125 0.000 1.022 74 V CA -0.614 61.818 62.300 0.220 0.000 0.850 74 V CB 1.188 33.136 31.823 0.209 0.000 0.992 74 V HN 1.182 nan 8.190 nan 0.000 0.426 75 L N 8.038 129.301 121.223 0.067 0.000 2.294 75 L HA 0.654 4.994 4.340 -0.000 0.000 0.283 75 L C -0.308 176.522 176.870 -0.066 0.000 1.015 75 L CA -0.148 54.622 54.840 -0.117 0.000 0.831 75 L CB 1.536 43.299 42.059 -0.494 0.000 1.217 75 L HN 0.719 nan 8.230 nan 0.000 0.420 76 M N 6.733 126.306 119.600 -0.045 0.000 2.069 76 M HA 0.379 4.859 4.480 -0.000 0.000 0.349 76 M C -0.760 175.476 176.300 -0.107 0.000 1.194 76 M CA -0.196 55.087 55.300 -0.028 0.000 1.081 76 M CB 0.696 33.330 32.600 0.056 0.000 1.500 76 M HN 0.457 nan 8.290 nan 0.000 0.438 77 L N 4.041 125.194 121.223 -0.118 0.000 2.416 77 L HA 0.607 4.947 4.340 -0.000 0.000 0.262 77 L C -2.144 174.583 176.870 -0.238 0.000 1.093 77 L CA -2.105 52.603 54.840 -0.220 0.000 0.801 77 L CB 0.564 42.548 42.059 -0.125 0.000 1.191 77 L HN 0.320 nan 8.230 nan 0.000 0.459 78 P HA 0.054 nan 4.420 nan 0.000 0.272 78 P C -0.862 176.412 177.300 -0.044 0.000 1.240 78 P CA -0.516 62.388 63.100 -0.326 0.000 0.791 78 P CB 0.432 31.811 31.700 -0.535 0.000 0.978 79 E N 0.571 120.732 120.200 -0.066 0.000 2.502 79 E HA 0.210 4.560 4.350 -0.000 0.000 0.261 79 E C 1.392 178.059 176.600 0.111 0.000 0.974 79 E CA 1.943 58.342 56.400 -0.003 0.000 0.936 79 E CB -0.734 28.917 29.700 -0.081 0.000 0.926 79 E HN 0.680 nan 8.360 nan 0.000 0.459 80 G N 3.269 112.124 108.800 0.092 0.000 2.284 80 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.247 80 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.247 80 G C 0.117 175.056 174.900 0.065 0.000 1.012 80 G CA 0.100 45.228 45.100 0.046 0.000 0.618 80 G HN 0.415 nan 8.290 nan 0.000 0.521 81 F N 2.470 122.409 119.950 -0.018 0.000 2.429 81 F HA 0.598 5.125 4.527 -0.000 0.000 0.348 81 F C 1.163 176.961 175.800 -0.004 0.000 1.109 81 F CA 0.636 58.645 58.000 0.015 0.000 1.232 81 F CB 1.608 40.638 39.000 0.049 0.000 1.157 81 F HN 0.358 nan 8.300 nan 0.000 0.564 82 T N 0.184 114.823 114.554 0.141 0.000 2.816 82 T HA 0.554 4.904 4.350 -0.000 0.000 0.299 82 T C -0.803 173.897 174.700 0.001 0.000 1.230 82 T CA -0.907 61.232 62.100 0.066 0.000 1.007 82 T CB 1.304 70.192 68.868 0.033 0.000 1.289 82 T HN 0.379 nan 8.240 nan 0.000 0.508 83 I N 2.021 122.575 120.570 -0.026 0.000 2.692 83 I HA 0.504 4.674 4.170 -0.000 0.000 0.284 83 I C 0.858 176.920 176.117 -0.092 0.000 1.159 83 I CA 0.006 61.234 61.300 -0.118 0.000 1.423 83 I CB 0.406 38.330 38.000 -0.127 0.000 1.380 83 I HN 0.982 nan 8.210 nan 0.000 0.580 84 A N 9.199 131.941 122.820 -0.130 0.000 2.450 84 A HA 0.465 4.784 4.320 -0.000 0.000 0.255 84 A C -2.240 175.320 177.584 -0.040 0.000 1.096 84 A CA -1.069 50.919 52.037 -0.081 0.000 0.778 84 A CB -0.813 18.131 19.000 -0.094 0.000 1.031 84 A HN 0.605 nan 8.150 nan 0.000 0.494 85 P HA 0.113 nan 4.420 nan 0.000 0.272 85 P C 0.317 177.621 177.300 0.006 0.000 1.223 85 P CA -0.146 62.956 63.100 0.004 0.000 0.784 85 P CB 0.690 32.394 31.700 0.006 0.000 0.923 86 E N 1.053 121.265 120.200 0.020 0.000 2.118 86 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 86 E C 1.063 177.673 176.600 0.016 0.000 0.992 86 E CA 1.661 58.074 56.400 0.022 0.000 0.804 86 E CB -0.237 29.483 29.700 0.033 0.000 0.741 86 E HN 0.615 nan 8.360 nan 0.000 0.458 87 D N -0.085 120.324 120.400 0.015 0.000 2.378 87 D HA -0.120 4.520 4.640 -0.000 0.000 0.227 87 D C 1.442 177.748 176.300 0.010 0.000 1.012 87 D CA 0.447 54.455 54.000 0.013 0.000 0.905 87 D CB -0.001 40.807 40.800 0.013 0.000 0.895 87 D HN -0.031 nan 8.370 nan 0.000 0.532 88 R N -0.031 120.473 120.500 0.006 0.000 2.334 88 R HA 0.312 4.652 4.340 -0.000 0.000 0.212 88 R C 0.430 176.733 176.300 0.004 0.000 0.897 88 R CA -0.290 55.812 56.100 0.004 0.000 1.056 88 R CB 0.476 30.774 30.300 -0.003 0.000 1.046 88 R HN 0.295 nan 8.270 nan 0.000 0.513 89 I N 4.988 125.560 120.570 0.004 0.000 2.379 89 I HA 0.088 4.257 4.170 -0.000 0.000 0.290 89 I C -1.766 174.359 176.117 0.013 0.000 1.063 89 I CA -1.683 59.620 61.300 0.006 0.000 1.351 89 I CB 0.830 38.833 38.000 0.005 0.000 1.410 89 I HN -0.267 nan 8.210 nan 0.000 0.505 90 P HA -0.029 nan 4.420 nan 0.000 0.269 90 P C 0.419 177.730 177.300 0.019 0.000 1.217 90 P CA -0.075 63.037 63.100 0.020 0.000 0.783 90 P CB 0.967 32.682 31.700 0.025 0.000 0.898 91 E N 1.279 121.490 120.200 0.018 0.000 2.023 91 E HA -0.224 4.126 4.350 -0.000 0.000 0.196 91 E C 1.626 178.237 176.600 0.018 0.000 1.003 91 E CA 1.439 57.849 56.400 0.017 0.000 0.809 91 E CB -0.485 29.224 29.700 0.015 0.000 0.755 91 E HN 0.629 nan 8.360 nan 0.000 0.449 92 E N 0.035 120.247 120.200 0.019 0.000 2.401 92 E HA -0.148 4.202 4.350 -0.000 0.000 0.199 92 E C 1.859 178.473 176.600 0.022 0.000 1.023 92 E CA 0.543 56.955 56.400 0.019 0.000 0.859 92 E CB -0.004 29.708 29.700 0.020 0.000 0.780 92 E HN 0.200 nan 8.360 nan 0.000 0.523 93 M N -0.255 119.360 119.600 0.024 0.000 2.545 93 M HA -0.011 4.469 4.480 -0.000 0.000 0.264 93 M C 1.796 178.111 176.300 0.025 0.000 1.155 93 M CA 0.485 55.801 55.300 0.027 0.000 1.162 93 M CB 0.253 32.870 32.600 0.030 0.000 1.330 93 M HN -0.111 nan 8.290 nan 0.000 0.479 94 K N 0.471 120.884 120.400 0.022 0.000 2.089 94 K HA -0.188 4.132 4.320 -0.000 0.000 0.210 94 K C 1.267 177.882 176.600 0.024 0.000 1.048 94 K CA 1.447 57.748 56.287 0.023 0.000 0.926 94 K CB -0.080 32.433 32.500 0.022 0.000 0.714 94 K HN 0.334 nan 8.250 nan 0.000 0.448 95 E N 0.303 120.515 120.200 0.021 0.000 2.489 95 E HA -0.053 4.297 4.350 -0.000 0.000 0.193 95 E C 0.761 177.372 176.600 0.019 0.000 1.057 95 E CA 0.546 56.956 56.400 0.017 0.000 0.866 95 E CB 0.396 30.104 29.700 0.013 0.000 0.916 95 E HN 0.403 nan 8.360 nan 0.000 0.500 96 E N 0.012 120.227 120.200 0.026 0.000 2.476 96 E HA 0.085 4.435 4.350 -0.000 0.000 0.199 96 E C 0.177 176.804 176.600 0.045 0.000 1.021 96 E CA 0.024 56.443 56.400 0.032 0.000 0.907 96 E CB 1.045 30.766 29.700 0.035 0.000 0.974 96 E HN -0.082 nan 8.360 nan 0.000 0.489 97 V N 0.092 120.034 119.914 0.048 0.000 3.019 97 V HA 0.469 4.589 4.120 -0.000 0.000 0.317 97 V C 0.692 176.836 176.094 0.083 0.000 1.094 97 V CA -1.136 61.207 62.300 0.072 0.000 1.000 97 V CB 1.622 33.480 31.823 0.058 0.000 1.060 97 V HN 0.118 nan 8.190 nan 0.000 0.443 98 G N 1.805 110.690 108.800 0.141 0.000 2.554 98 G HA2 0.408 4.368 3.960 -0.000 0.000 0.238 98 G HA3 0.408 4.368 3.960 -0.000 0.000 0.238 98 G C -2.306 172.609 174.900 0.025 0.000 1.259 98 G CA -0.597 44.539 45.100 0.061 0.000 0.843 98 G HN 0.581 nan 8.290 nan 0.000 0.582 99 P HA 0.060 nan 4.420 nan 0.000 0.271 99 P C 1.184 178.348 177.300 -0.228 0.000 1.218 99 P CA 0.061 63.048 63.100 -0.188 0.000 0.780 99 P CB 1.471 33.003 31.700 -0.280 0.000 0.901 100 S N 3.100 118.795 115.700 -0.009 0.000 2.392 100 S HA -0.291 4.179 4.470 -0.000 0.000 0.232 100 S C 1.937 176.555 174.600 0.030 0.000 1.041 100 S CA 1.813 60.076 58.200 0.105 0.000 1.026 100 S CB -1.822 61.445 63.200 0.111 0.000 0.845 100 S HN 0.601 nan 8.310 nan 0.000 0.465 101 Y N 1.591 121.873 120.300 -0.029 0.000 2.483 101 Y HA 0.207 4.757 4.550 -0.000 0.000 0.291 101 Y C 1.830 177.612 175.900 -0.197 0.000 1.143 101 Y CA 0.401 58.453 58.100 -0.079 0.000 1.289 101 Y CB -0.761 37.654 38.460 -0.074 0.000 0.983 101 Y HN 0.240 nan 8.280 nan 0.000 0.556 102 L N -0.677 120.066 121.223 -0.800 0.000 2.191 102 L HA -0.070 4.270 4.340 -0.000 0.000 0.212 102 L C -0.018 176.395 176.870 -0.761 0.000 1.103 102 L CA 0.592 54.866 54.840 -0.943 0.000 0.769 102 L CB -0.470 40.661 42.059 -1.546 0.000 0.908 102 L HN 0.119 nan 8.230 nan 0.000 0.438 103 F N -0.417 119.440 119.950 -0.156 0.000 2.415 103 F HA 0.501 5.028 4.527 -0.000 0.000 0.348 103 F C 0.271 176.076 175.800 0.008 0.000 1.119 103 F CA -0.747 57.209 58.000 -0.074 0.000 1.069 103 F CB 1.046 40.003 39.000 -0.072 0.000 1.124 103 F HN -0.181 nan 8.300 nan 0.000 0.472 104 Q N 5.518 125.448 119.800 0.217 0.000 2.340 104 Q HA 0.479 4.819 4.340 -0.000 0.000 0.268 104 Q C -2.824 173.286 176.000 0.183 0.000 1.031 104 Q CA -2.414 53.483 55.803 0.157 0.000 0.804 104 Q CB 2.473 31.272 28.738 0.102 0.000 1.286 104 Q HN 0.236 nan 8.270 nan 0.000 0.448 105 P HA -0.029 nan 4.420 nan 0.000 0.275 105 P C -0.440 176.971 177.300 0.184 0.000 1.228 105 P CA -0.052 63.151 63.100 0.172 0.000 0.786 105 P CB 0.744 32.524 31.700 0.133 0.000 0.927 106 Y N 2.460 122.825 120.300 0.108 0.000 2.224 106 Y HA 0.055 4.605 4.550 -0.000 0.000 0.289 106 Y C 0.983 176.938 175.900 0.092 0.000 1.146 106 Y CA 1.968 60.130 58.100 0.103 0.000 1.182 106 Y CB 0.141 38.656 38.460 0.091 0.000 0.983 106 Y HN 0.591 nan 8.280 nan 0.000 0.524 107 A N -1.506 121.446 122.820 0.220 0.000 2.601 107 A HA 0.221 4.541 4.320 -0.000 0.000 0.291 107 A C 0.226 177.882 177.584 0.120 0.000 1.075 107 A CA -0.116 52.009 52.037 0.145 0.000 0.671 107 A CB -0.020 19.095 19.000 0.192 0.000 1.277 107 A HN 0.061 nan 8.150 nan 0.000 0.417 108 D N 0.275 120.728 120.400 0.088 0.000 2.149 108 D HA -0.169 4.471 4.640 -0.000 0.000 0.198 108 D C 0.616 176.959 176.300 0.071 0.000 0.990 108 D CA 2.148 56.191 54.000 0.072 0.000 0.839 108 D CB 0.125 40.959 40.800 0.056 0.000 0.948 108 D HN 0.668 nan 8.370 nan 0.000 0.460 109 D N -0.600 119.845 120.400 0.075 0.000 2.358 109 D HA 0.013 4.653 4.640 -0.000 0.000 0.224 109 D C 0.060 176.405 176.300 0.074 0.000 1.123 109 D CA 0.005 54.044 54.000 0.064 0.000 0.833 109 D CB -0.189 40.643 40.800 0.053 0.000 0.946 109 D HN 0.065 nan 8.370 nan 0.000 0.505 110 K N 0.438 120.899 120.400 0.102 0.000 3.350 110 K HA 0.175 4.494 4.320 -0.000 0.000 0.181 110 K C 0.488 177.164 176.600 0.126 0.000 1.064 110 K CA -0.153 56.200 56.287 0.109 0.000 0.839 110 K CB 0.788 33.377 32.500 0.147 0.000 0.819 110 K HN -0.042 nan 8.250 nan 0.000 0.523 111 Q N 0.667 120.528 119.800 0.101 0.000 2.488 111 Q HA -0.078 4.262 4.340 -0.000 0.000 0.211 111 Q C 1.293 177.352 176.000 0.099 0.000 0.967 111 Q CA 0.777 56.641 55.803 0.102 0.000 0.926 111 Q CB 0.068 28.854 28.738 0.079 0.000 0.992 111 Q HN 0.416 nan 8.270 nan 0.000 0.506 112 N N 0.093 118.846 118.700 0.089 0.000 2.412 112 N HA -0.036 4.703 4.740 -0.000 0.000 0.184 112 N C 0.052 175.599 175.510 0.062 0.000 1.101 112 N CA 0.359 53.458 53.050 0.083 0.000 0.881 112 N CB 0.451 38.982 38.487 0.073 0.000 0.969 112 N HN 0.083 nan 8.380 nan 0.000 0.459 113 I N 2.236 122.860 120.570 0.089 0.000 2.328 113 I HA 0.292 4.462 4.170 -0.000 0.000 0.287 113 I C -0.383 175.850 176.117 0.193 0.000 1.012 113 I CA -1.108 60.252 61.300 0.099 0.000 1.195 113 I CB 1.216 39.247 38.000 0.052 0.000 1.350 113 I HN -0.255 nan 8.210 nan 0.000 0.464 114 V N 7.478 127.507 119.914 0.192 0.000 2.435 114 V HA 0.503 4.622 4.120 -0.000 0.000 0.290 114 V C 0.226 176.542 176.094 0.369 0.000 1.030 114 V CA -0.653 61.822 62.300 0.292 0.000 0.881 114 V CB 2.292 34.318 31.823 0.338 0.000 0.983 114 V HN 0.442 nan 8.190 nan 0.000 0.445 115 L N 4.845 126.277 121.223 0.349 0.000 2.334 115 L HA 0.825 5.165 4.340 -0.000 0.000 0.273 115 L C -0.750 176.269 176.870 0.248 0.000 1.013 115 L CA -0.752 54.269 54.840 0.301 0.000 0.816 115 L CB 2.093 44.290 42.059 0.230 0.000 1.278 115 L HN 0.370 nan 8.230 nan 0.000 0.431 116 V N 0.681 120.704 119.914 0.181 0.000 2.971 116 V HA 0.928 5.048 4.120 -0.000 0.000 0.309 116 V C 0.128 176.205 176.094 -0.029 0.000 1.130 116 V CA -0.289 62.006 62.300 -0.009 0.000 0.964 116 V CB 1.628 33.390 31.823 -0.102 0.000 1.029 116 V HN 1.026 nan 8.190 nan 0.000 0.427 117 G N 4.077 112.803 108.800 -0.122 0.000 2.661 117 G HA2 -0.007 3.952 3.960 -0.000 0.000 0.685 117 G HA3 -0.007 3.952 3.960 -0.000 0.000 0.685 117 G C -3.027 171.850 174.900 -0.039 0.000 1.298 117 G CA -0.548 44.499 45.100 -0.088 0.000 0.855 117 G HN 0.751 nan 8.290 nan 0.000 0.560 118 P HA 0.465 nan 4.420 nan 0.000 0.268 118 P C -0.180 177.085 177.300 -0.059 0.000 1.204 118 P CA 0.141 63.247 63.100 0.010 0.000 0.768 118 P CB 0.712 32.476 31.700 0.107 0.000 0.842 119 L N 4.727 125.905 121.223 -0.074 0.000 2.354 119 L HA 0.486 4.826 4.340 -0.000 0.000 0.264 119 L C -2.337 174.560 176.870 0.046 0.000 1.008 119 L CA -2.946 51.823 54.840 -0.119 0.000 0.819 119 L CB 2.574 44.364 42.059 -0.448 0.000 1.339 119 L HN 0.168 nan 8.230 nan 0.000 0.420 120 P HA 0.022 nan 4.420 nan 0.000 0.271 120 P C 0.577 178.048 177.300 0.286 0.000 1.226 120 P CA 0.023 63.241 63.100 0.197 0.000 0.765 120 P CB 1.111 32.925 31.700 0.190 0.000 0.835 121 G N 3.405 112.371 108.800 0.277 0.000 2.432 121 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.219 121 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.219 121 G C 0.973 176.156 174.900 0.471 0.000 1.135 121 G CA 0.410 45.764 45.100 0.424 0.000 0.767 121 G HN 0.390 nan 8.290 nan 0.000 0.550 122 D N 0.181 120.804 120.400 0.372 0.000 2.312 122 D HA -0.012 4.628 4.640 -0.000 0.000 0.211 122 D C 2.094 178.443 176.300 0.081 0.000 0.964 122 D CA 0.576 54.720 54.000 0.241 0.000 0.877 122 D CB 0.154 41.069 40.800 0.192 0.000 0.924 122 D HN 0.453 nan 8.370 nan 0.000 0.515 123 E N -0.779 119.485 120.200 0.107 0.000 2.364 123 E HA -0.009 4.341 4.350 -0.000 0.000 0.196 123 E C -0.147 176.270 176.600 -0.305 0.000 0.990 123 E CA 0.072 56.415 56.400 -0.094 0.000 0.886 123 E CB 0.523 30.161 29.700 -0.103 0.000 0.866 123 E HN 0.242 nan 8.360 nan 0.000 0.493 124 Y N 0.547 120.884 120.300 0.062 0.000 2.919 124 Y HA 0.142 4.692 4.550 -0.000 0.000 0.341 124 Y C 0.935 176.884 175.900 0.083 0.000 1.045 124 Y CA -0.412 57.719 58.100 0.052 0.000 1.218 124 Y CB 0.942 39.425 38.460 0.038 0.000 1.137 124 Y HN -0.091 nan 8.280 nan 0.000 0.577 125 E N 1.482 121.740 120.200 0.098 0.000 2.216 125 E HA -0.017 4.333 4.350 -0.000 0.000 0.192 125 E C -0.326 176.345 176.600 0.118 0.000 0.988 125 E CA 0.986 57.439 56.400 0.090 0.000 0.834 125 E CB 0.417 30.109 29.700 -0.013 0.000 0.772 125 E HN 0.618 nan 8.360 nan 0.000 0.479 126 E N -0.461 119.813 120.200 0.123 0.000 2.314 126 E HA 0.417 4.767 4.350 -0.000 0.000 0.272 126 E C -0.862 175.858 176.600 0.201 0.000 0.884 126 E CA -0.537 55.950 56.400 0.144 0.000 0.753 126 E CB 2.282 32.043 29.700 0.103 0.000 1.213 126 E HN 0.004 nan 8.360 nan 0.000 0.432 127 I N 2.499 123.206 120.570 0.229 0.000 2.382 127 I HA 0.243 4.413 4.170 -0.000 0.000 0.286 127 I C -0.752 175.525 176.117 0.266 0.000 1.002 127 I CA -0.922 60.506 61.300 0.213 0.000 1.135 127 I CB 1.627 39.718 38.000 0.152 0.000 1.288 127 I HN 0.176 nan 8.210 nan 0.000 0.448 128 V N 7.039 127.081 119.914 0.213 0.000 2.333 128 V HA 0.318 4.438 4.120 -0.000 0.000 0.274 128 V C -0.309 175.935 176.094 0.249 0.000 1.028 128 V CA -0.489 61.959 62.300 0.247 0.000 0.851 128 V CB 0.534 32.450 31.823 0.155 0.000 1.000 128 V HN 0.338 nan 8.190 nan 0.000 0.456 129 F N 7.344 127.315 119.950 0.034 0.000 2.420 129 F HA 0.451 4.978 4.527 -0.000 0.000 0.352 129 F C -1.855 173.742 175.800 -0.339 0.000 1.108 129 F CA -2.788 55.038 58.000 -0.289 0.000 1.162 129 F CB 1.197 39.998 39.000 -0.331 0.000 1.118 129 F HN 0.293 nan 8.300 nan 0.000 0.510 130 P HA 0.265 nan 4.420 nan 0.000 0.297 130 P C -0.995 176.107 177.300 -0.329 0.000 1.342 130 P CA -0.180 62.785 63.100 -0.224 0.000 0.801 130 P CB 1.705 33.321 31.700 -0.141 0.000 0.920 131 V N 5.329 124.945 119.914 -0.498 0.000 2.555 131 V HA 0.307 4.427 4.120 -0.000 0.000 0.302 131 V C 0.190 176.035 176.094 -0.415 0.000 1.038 131 V CA -0.890 61.079 62.300 -0.551 0.000 0.887 131 V CB 2.004 33.268 31.823 -0.932 0.000 0.991 131 V HN 0.399 nan 8.190 nan 0.000 0.434 132 L N 5.176 126.304 121.223 -0.158 0.000 2.272 132 L HA 0.595 4.935 4.340 -0.000 0.000 0.289 132 L C 0.576 177.409 176.870 -0.062 0.000 1.032 132 L CA 0.314 55.117 54.840 -0.061 0.000 0.810 132 L CB 1.501 43.525 42.059 -0.057 0.000 1.205 132 L HN 0.841 nan 8.230 nan 0.000 0.422 133 S N 6.541 122.208 115.700 -0.055 0.000 2.592 133 S HA 0.633 5.103 4.470 -0.000 0.000 0.271 133 S C -2.401 171.931 174.600 -0.448 0.000 1.326 133 S CA -0.934 56.969 58.200 -0.495 0.000 1.024 133 S CB 0.657 63.708 63.200 -0.249 0.000 0.921 133 S HN 0.625 nan 8.310 nan 0.000 0.527 134 P HA 0.325 nan 4.420 nan 0.000 0.282 134 P C -1.100 176.059 177.300 -0.235 0.000 1.287 134 P CA -0.662 62.242 63.100 -0.327 0.000 0.792 134 P CB 0.349 31.867 31.700 -0.303 0.000 1.163 135 N N -0.350 118.248 118.700 -0.170 0.000 2.623 135 N HA 0.296 5.035 4.740 -0.000 0.000 0.256 135 N C -2.113 173.292 175.510 -0.175 0.000 1.045 135 N CA -2.544 50.428 53.050 -0.132 0.000 0.863 135 N CB 0.547 39.001 38.487 -0.056 0.000 1.182 135 N HN -0.001 nan 8.380 nan 0.000 0.523 136 P HA -0.151 nan 4.420 nan 0.000 0.216 136 P C 0.901 178.102 177.300 -0.165 0.000 1.150 136 P CA 1.398 64.268 63.100 -0.383 0.000 0.843 136 P CB 0.284 31.406 31.700 -0.964 0.000 0.787 137 A N -0.697 122.089 122.820 -0.056 0.000 1.978 137 A HA -0.185 4.134 4.320 -0.000 0.000 0.220 137 A C 2.045 179.631 177.584 0.003 0.000 1.170 137 A CA 2.528 54.587 52.037 0.036 0.000 0.636 137 A CB -1.691 17.365 19.000 0.094 0.000 0.810 137 A HN 0.378 nan 8.150 nan 0.000 0.448 138 T N -4.380 110.161 114.554 -0.021 0.000 3.044 138 T HA 0.211 4.560 4.350 -0.000 0.000 0.260 138 T C 0.108 174.788 174.700 -0.035 0.000 1.019 138 T CA 0.019 62.107 62.100 -0.020 0.000 0.921 138 T CB -0.092 68.769 68.868 -0.013 0.000 1.053 138 T HN 0.233 nan 8.240 nan 0.000 0.533 139 N N 1.302 119.967 118.700 -0.059 0.000 2.576 139 N HA 0.309 5.049 4.740 -0.000 0.000 0.269 139 N C 0.303 175.772 175.510 -0.068 0.000 1.058 139 N CA -0.418 52.595 53.050 -0.063 0.000 0.860 139 N CB 2.010 40.448 38.487 -0.081 0.000 1.249 139 N HN 0.159 nan 8.380 nan 0.000 0.525 140 K N 0.998 121.371 120.400 -0.044 0.000 2.362 140 K HA -0.047 4.273 4.320 -0.000 0.000 0.200 140 K C 1.383 177.959 176.600 -0.040 0.000 1.046 140 K CA 1.277 57.542 56.287 -0.036 0.000 0.952 140 K CB 0.240 32.728 32.500 -0.019 0.000 0.753 140 K HN 0.535 nan 8.250 nan 0.000 0.466 141 S N -0.900 114.773 115.700 -0.045 0.000 2.561 141 S HA 0.026 4.496 4.470 -0.000 0.000 0.225 141 S C 0.532 175.093 174.600 -0.066 0.000 0.977 141 S CA -0.296 57.878 58.200 -0.044 0.000 0.926 141 S CB 0.361 63.539 63.200 -0.037 0.000 0.769 141 S HN 0.017 nan 8.310 nan 0.000 0.533 142 V N 0.671 120.532 119.914 -0.088 0.000 2.735 142 V HA 0.832 4.952 4.120 -0.000 0.000 0.310 142 V C -0.430 175.585 176.094 -0.132 0.000 1.061 142 V CA -0.385 61.844 62.300 -0.118 0.000 0.913 142 V CB 1.758 33.501 31.823 -0.135 0.000 1.005 142 V HN 0.570 nan 8.190 nan 0.000 0.428 143 A N 4.048 126.828 122.820 -0.067 0.000 2.430 143 A HA 0.906 5.226 4.320 -0.000 0.000 0.300 143 A C -1.017 176.587 177.584 0.034 0.000 1.124 143 A CA -0.590 51.416 52.037 -0.053 0.000 0.766 143 A CB 1.056 20.102 19.000 0.076 0.000 1.328 143 A HN 0.612 nan 8.150 nan 0.000 0.424 144 F N 0.475 120.520 119.950 0.158 0.000 2.450 144 F HA 0.530 5.057 4.527 -0.000 0.000 0.339 144 F C 1.341 177.177 175.800 0.059 0.000 1.146 144 F CA 1.604 59.675 58.000 0.119 0.000 1.267 144 F CB 0.972 39.997 39.000 0.042 0.000 1.178 144 F HN 1.036 nan 8.300 nan 0.000 0.585 145 G N 1.422 110.253 108.800 0.051 0.000 2.359 145 G HA2 0.190 4.149 3.960 -0.000 0.000 0.293 145 G HA3 0.190 4.149 3.960 -0.000 0.000 0.293 145 G C -1.900 172.552 174.900 -0.747 0.000 1.300 145 G CA -1.278 43.648 45.100 -0.291 0.000 0.888 145 G HN 0.609 nan 8.290 nan 0.000 0.541 146 K N -0.127 119.859 120.400 -0.691 0.000 2.183 146 K HA 0.695 5.015 4.320 -0.000 0.000 0.274 146 K C -1.191 174.956 176.600 -0.754 0.000 1.009 146 K CA -0.555 55.388 56.287 -0.575 0.000 0.888 146 K CB 0.627 32.969 32.500 -0.264 0.000 1.078 146 K HN 0.425 nan 8.250 nan 0.000 0.459 147 Y N 0.111 120.375 120.300 -0.060 0.000 2.602 147 Y HA 0.370 4.920 4.550 -0.000 0.000 0.342 147 Y C -0.046 175.748 175.900 -0.175 0.000 1.029 147 Y CA -1.142 56.893 58.100 -0.110 0.000 1.080 147 Y CB 2.212 40.592 38.460 -0.133 0.000 1.284 147 Y HN 0.454 nan 8.280 nan 0.000 0.485 148 S N 1.661 117.345 115.700 -0.028 0.000 2.565 148 S HA 0.705 5.175 4.470 -0.000 0.000 0.290 148 S C -0.689 173.662 174.600 -0.415 0.000 1.150 148 S CA -0.605 57.462 58.200 -0.221 0.000 1.058 148 S CB 0.610 63.673 63.200 -0.228 0.000 1.032 148 S HN 0.397 nan 8.310 nan 0.000 0.510 149 I N 3.014 123.313 120.570 -0.453 0.000 2.465 149 I HA 0.354 4.524 4.170 -0.000 0.000 0.291 149 I C -0.752 175.083 176.117 -0.470 0.000 1.014 149 I CA -0.657 60.383 61.300 -0.434 0.000 1.093 149 I CB 1.443 39.287 38.000 -0.260 0.000 1.267 149 I HN 0.530 nan 8.210 nan 0.000 0.431 150 H N 6.152 125.166 119.070 -0.094 0.000 2.481 150 H HA 0.483 5.039 4.556 -0.000 0.000 0.333 150 H C -1.044 174.237 175.328 -0.079 0.000 1.066 150 H CA -0.764 55.239 56.048 -0.075 0.000 1.209 150 H CB 2.518 32.245 29.762 -0.059 0.000 1.445 150 H HN 0.307 nan 8.280 nan 0.000 0.488 151 L N 1.961 123.206 121.223 0.036 0.000 2.329 151 L HA 0.661 5.001 4.340 -0.000 0.000 0.279 151 L C -0.014 176.846 176.870 -0.016 0.000 1.014 151 L CA -0.276 54.557 54.840 -0.012 0.000 0.814 151 L CB 1.843 43.868 42.059 -0.056 0.000 1.257 151 L HN 0.723 nan 8.230 nan 0.000 0.424 152 G N 3.842 112.667 108.800 0.041 0.000 2.644 152 G HA2 0.751 4.711 3.960 -0.000 0.000 0.300 152 G HA3 0.751 4.711 3.960 -0.000 0.000 0.300 152 G C -1.509 173.453 174.900 0.103 0.000 1.395 152 G CA -0.116 45.021 45.100 0.062 0.000 0.964 152 G HN 0.948 nan 8.290 nan 0.000 0.511 153 A N 2.431 125.126 122.820 -0.209 0.000 2.374 153 A HA 0.803 5.123 4.320 -0.000 0.000 0.305 153 A C -0.682 176.922 177.584 0.033 0.000 1.053 153 A CA -0.848 51.189 52.037 -0.000 0.000 0.726 153 A CB 1.933 20.923 19.000 -0.016 0.000 1.229 153 A HN 0.700 nan 8.150 nan 0.000 0.431 154 N N 0.766 119.550 118.700 0.139 0.000 2.292 154 N HA 0.717 5.456 4.740 -0.000 0.000 0.303 154 N C -0.679 174.817 175.510 -0.023 0.000 1.140 154 N CA -0.669 52.421 53.050 0.067 0.000 0.788 154 N CB 1.323 39.730 38.487 -0.134 0.000 1.361 154 N HN 0.732 nan 8.380 nan 0.000 0.489 155 R N 1.859 122.323 120.500 -0.061 0.000 2.604 155 R HA 0.726 5.066 4.340 -0.000 0.000 0.281 155 R C -0.592 175.621 176.300 -0.146 0.000 1.020 155 R CA -0.407 55.608 56.100 -0.143 0.000 0.899 155 R CB 0.730 30.884 30.300 -0.243 0.000 1.205 155 R HN 0.772 nan 8.270 nan 0.000 0.450 156 G N 2.384 111.091 108.800 -0.155 0.000 2.712 156 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.686 156 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.686 156 G C -0.980 173.933 174.900 0.022 0.000 1.321 156 G CA -0.795 44.251 45.100 -0.090 0.000 0.813 156 G HN 0.741 nan 8.290 nan 0.000 0.599 157 R N 0.364 120.866 120.500 0.004 0.000 2.590 157 R HA 0.440 4.779 4.340 -0.000 0.000 0.274 157 R C 1.390 177.653 176.300 -0.061 0.000 1.061 157 R CA 0.451 56.541 56.100 -0.017 0.000 1.081 157 R CB 0.438 30.717 30.300 -0.035 0.000 0.984 157 R HN 0.958 nan 8.270 nan 0.000 0.448 158 G N 0.907 109.540 108.800 -0.278 0.000 2.616 158 G HA2 0.018 3.978 3.960 -0.000 0.000 0.268 158 G HA3 0.018 3.978 3.960 -0.000 0.000 0.268 158 G C 0.063 174.726 174.900 -0.395 0.000 1.213 158 G CA -0.388 44.333 45.100 -0.631 0.000 0.926 158 G HN 0.506 nan 8.290 nan 0.000 0.523 159 Q N -1.281 118.303 119.800 -0.359 0.000 2.396 159 Q HA 0.345 4.685 4.340 -0.000 0.000 0.209 159 Q C 0.388 176.232 176.000 -0.259 0.000 0.906 159 Q CA 0.529 56.187 55.803 -0.242 0.000 0.927 159 Q CB 0.532 29.172 28.738 -0.164 0.000 1.069 159 Q HN 0.490 nan 8.270 nan 0.000 0.523 160 I N -0.138 120.236 120.570 -0.327 0.000 2.619 160 I HA 0.303 4.473 4.170 -0.000 0.000 0.292 160 I C -1.091 174.823 176.117 -0.339 0.000 1.100 160 I CA -1.244 59.906 61.300 -0.250 0.000 1.043 160 I CB 1.720 39.623 38.000 -0.161 0.000 1.239 160 I HN -0.121 nan 8.210 nan 0.000 0.420 161 Y N 4.978 125.167 120.300 -0.186 0.000 2.374 161 Y HA 0.307 4.856 4.550 -0.000 0.000 0.322 161 Y C -1.517 174.138 175.900 -0.409 0.000 1.275 161 Y CA -1.590 56.305 58.100 -0.342 0.000 1.307 161 Y CB 0.414 38.703 38.460 -0.286 0.000 1.282 161 Y HN 0.373 nan 8.280 nan 0.000 0.509 162 P HA -0.135 nan 4.420 nan 0.000 0.225 162 P C 1.140 178.288 177.300 -0.254 0.000 1.148 162 P CA 1.844 64.679 63.100 -0.441 0.000 0.779 162 P CB -0.088 31.157 31.700 -0.759 0.000 0.780 163 T N -5.452 108.984 114.554 -0.197 0.000 3.055 163 T HA 0.198 4.548 4.350 -0.000 0.000 0.265 163 T C 1.687 176.338 174.700 -0.082 0.000 1.111 163 T CA 0.853 62.877 62.100 -0.127 0.000 1.118 163 T CB -0.842 67.956 68.868 -0.118 0.000 0.909 163 T HN 0.231 nan 8.240 nan 0.000 0.501 164 G N 1.074 109.833 108.800 -0.068 0.000 2.195 164 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.246 164 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.246 164 G C -0.189 174.699 174.900 -0.020 0.000 0.984 164 G CA -0.015 45.055 45.100 -0.050 0.000 0.633 164 G HN 0.658 nan 8.290 nan 0.000 0.525 165 E N 1.344 121.555 120.200 0.019 0.000 2.349 165 E HA 0.409 4.759 4.350 -0.000 0.000 0.265 165 E C 0.497 177.164 176.600 0.112 0.000 1.064 165 E CA -0.445 55.989 56.400 0.058 0.000 0.886 165 E CB 0.742 30.480 29.700 0.062 0.000 1.036 165 E HN 0.592 nan 8.360 nan 0.000 0.413 166 K N 0.449 120.889 120.400 0.066 0.000 2.237 166 K HA 0.223 4.543 4.320 -0.000 0.000 0.270 166 K C 0.144 176.857 176.600 0.188 0.000 1.015 166 K CA -0.551 55.750 56.287 0.024 0.000 0.949 166 K CB 0.836 33.246 32.500 -0.150 0.000 0.976 166 K HN 0.489 nan 8.250 nan 0.000 0.472 167 S N 0.642 116.394 115.700 0.086 0.000 2.671 167 S HA 0.009 4.479 4.470 -0.000 0.000 0.272 167 S C 0.812 175.566 174.600 0.258 0.000 1.174 167 S CA -0.374 57.936 58.200 0.185 0.000 1.004 167 S CB 0.559 63.654 63.200 -0.175 0.000 1.077 167 S HN 0.860 nan 8.310 nan 0.000 0.553 168 N N -0.026 118.808 118.700 0.223 0.000 2.398 168 N HA -0.018 4.721 4.740 -0.000 0.000 0.188 168 N C -0.051 175.549 175.510 0.150 0.000 1.122 168 N CA 0.152 53.314 53.050 0.186 0.000 0.866 168 N CB -0.823 37.720 38.487 0.093 0.000 0.970 168 N HN 0.563 nan 8.380 nan 0.000 0.462 169 N N 0.383 119.145 118.700 0.103 0.000 2.920 169 N HA 0.430 5.170 4.740 -0.000 0.000 0.310 169 N C -1.378 174.158 175.510 0.045 0.000 1.384 169 N CA -0.276 52.806 53.050 0.054 0.000 1.083 169 N CB 0.140 38.628 38.487 0.001 0.000 1.389 169 N HN 0.411 nan 8.380 nan 0.000 0.521 170 A N -0.840 122.049 122.820 0.114 0.000 2.602 170 A HA 0.565 4.885 4.320 -0.000 0.000 0.290 170 A C -1.066 176.585 177.584 0.111 0.000 1.114 170 A CA -0.590 51.475 52.037 0.046 0.000 0.683 170 A CB 0.827 19.788 19.000 -0.066 0.000 1.281 170 A HN -0.015 nan 8.150 nan 0.000 0.416 171 V N 0.911 120.829 119.914 0.007 0.000 2.614 171 V HA 0.286 4.406 4.120 -0.000 0.000 0.291 171 V C -0.937 175.117 176.094 -0.067 0.000 1.049 171 V CA 0.375 62.700 62.300 0.042 0.000 1.038 171 V CB 0.448 32.269 31.823 -0.002 0.000 0.980 171 V HN 0.653 nan 8.190 nan 0.000 0.481 172 Y N 3.631 123.931 120.300 0.000 0.000 2.352 172 Y HA 0.468 5.018 4.550 -0.000 0.000 0.339 172 Y C 0.579 176.480 175.900 0.001 0.000 0.992 172 Y CA -0.724 57.377 58.100 0.002 0.000 1.100 172 Y CB 1.401 39.864 38.460 0.005 0.000 1.192 172 Y HN 0.585 nan 8.280 nan 0.000 0.458 173 N N 1.259 119.984 118.700 0.042 0.000 2.384 173 N HA 0.554 5.294 4.740 -0.000 0.000 0.301 173 N C -0.847 174.690 175.510 0.044 0.000 1.133 173 N CA -0.810 52.259 53.050 0.033 0.000 0.853 173 N CB 1.965 40.446 38.487 -0.010 0.000 1.241 173 N HN 0.684 nan 8.380 nan 0.000 0.502 174 A N 0.654 123.495 122.820 0.035 0.000 2.522 174 A HA 0.025 4.344 4.320 -0.000 0.000 0.256 174 A C 1.297 178.894 177.584 0.021 0.000 1.086 174 A CA 0.084 52.139 52.037 0.030 0.000 0.763 174 A CB -0.000 19.013 19.000 0.022 0.000 1.024 174 A HN 0.666 nan 8.150 nan 0.000 0.502 175 S N 1.313 117.028 115.700 0.024 0.000 2.515 175 S HA 0.325 4.795 4.470 -0.000 0.000 0.231 175 S C 0.664 175.270 174.600 0.010 0.000 0.987 175 S CA 1.108 59.317 58.200 0.016 0.000 0.936 175 S CB -0.475 62.738 63.200 0.021 0.000 0.766 175 S HN 1.732 nan 8.310 nan 0.000 0.528 176 A N -0.337 122.490 122.820 0.011 0.000 2.599 176 A HA 0.729 5.049 4.320 -0.000 0.000 0.294 176 A C -0.708 176.881 177.584 0.009 0.000 1.055 176 A CA -0.289 51.753 52.037 0.008 0.000 0.683 176 A CB 0.424 19.429 19.000 0.008 0.000 1.278 176 A HN 0.511 nan 8.150 nan 0.000 0.412 177 A N -0.007 122.817 122.820 0.006 0.000 2.340 177 A HA 0.885 5.205 4.320 -0.000 0.000 0.268 177 A C 0.815 178.402 177.584 0.006 0.000 1.100 177 A CA 0.722 52.763 52.037 0.006 0.000 0.803 177 A CB 0.336 19.338 19.000 0.005 0.000 1.043 177 A HN 2.800 nan 8.150 nan 0.000 0.488 178 G N -0.922 107.882 108.800 0.007 0.000 2.351 178 G HA2 0.452 4.412 3.960 -0.000 0.000 0.279 178 G HA3 0.452 4.412 3.960 -0.000 0.000 0.279 178 G C -1.455 173.449 174.900 0.007 0.000 1.297 178 G CA -0.023 45.081 45.100 0.006 0.000 0.886 178 G HN 1.251 nan 8.290 nan 0.000 0.493 179 V N 0.887 120.805 119.914 0.006 0.000 2.513 179 V HA 0.503 4.623 4.120 -0.000 0.000 0.299 179 V C 0.423 176.521 176.094 0.007 0.000 1.035 179 V CA -0.607 61.697 62.300 0.006 0.000 0.889 179 V CB 1.590 33.416 31.823 0.005 0.000 0.988 179 V HN 0.601 nan 8.190 nan 0.000 0.440 180 I N 4.312 124.886 120.570 0.007 0.000 2.421 180 I HA 0.092 4.262 4.170 -0.000 0.000 0.291 180 I C 1.617 177.737 176.117 0.006 0.000 1.089 180 I CA 0.189 61.494 61.300 0.007 0.000 1.354 180 I CB 1.287 39.292 38.000 0.008 0.000 1.413 180 I HN 0.913 nan 8.210 nan 0.000 0.513 181 T N 2.324 116.881 114.554 0.005 0.000 3.044 181 T HA 0.398 4.748 4.350 -0.000 0.000 0.255 181 T C 0.556 175.258 174.700 0.003 0.000 1.073 181 T CA 0.220 62.323 62.100 0.004 0.000 1.125 181 T CB 0.395 69.265 68.868 0.003 0.000 0.908 181 T HN 0.624 nan 8.240 nan 0.000 0.480 182 A N 0.230 123.052 122.820 0.003 0.000 2.608 182 A HA 0.714 5.033 4.320 -0.000 0.000 0.292 182 A C -1.763 175.822 177.584 0.001 0.000 1.066 182 A CA -0.983 51.055 52.037 0.002 0.000 0.676 182 A CB 0.940 19.941 19.000 0.001 0.000 1.277 182 A HN 0.360 nan 8.150 nan 0.000 0.413 183 I N 1.523 122.093 120.570 -0.000 0.000 2.542 183 I HA 0.427 4.596 4.170 -0.000 0.000 0.278 183 I C 0.427 176.541 176.117 -0.005 0.000 1.069 183 I CA -0.423 60.875 61.300 -0.002 0.000 1.100 183 I CB 1.628 39.627 38.000 -0.001 0.000 1.204 183 I HN 0.807 nan 8.210 nan 0.000 0.470 184 A N 6.515 129.332 122.820 -0.006 0.000 2.395 184 A HA 0.250 4.570 4.320 -0.000 0.000 0.286 184 A C 0.097 177.674 177.584 -0.012 0.000 1.193 184 A CA -0.095 51.937 52.037 -0.008 0.000 0.852 184 A CB 0.120 19.116 19.000 -0.007 0.000 1.118 184 A HN 0.668 nan 8.150 nan 0.000 0.524 185 K N 3.400 123.794 120.400 -0.011 0.000 2.334 185 K HA 0.541 4.861 4.320 -0.000 0.000 0.265 185 K C -0.081 176.512 176.600 -0.012 0.000 1.039 185 K CA -0.335 55.944 56.287 -0.013 0.000 0.920 185 K CB 0.841 33.334 32.500 -0.011 0.000 1.160 185 K HN 0.727 nan 8.250 nan 0.000 0.451 186 A N 3.690 126.501 122.820 -0.015 0.000 2.371 186 A HA 0.125 4.445 4.320 -0.000 0.000 0.257 186 A C 0.121 177.698 177.584 -0.011 0.000 1.089 186 A CA -0.341 51.689 52.037 -0.012 0.000 0.794 186 A CB 0.364 19.355 19.000 -0.015 0.000 1.029 186 A HN 0.867 nan 8.150 nan 0.000 0.488 187 D N 0.198 120.594 120.400 -0.008 0.000 2.378 187 D HA -0.070 4.570 4.640 -0.000 0.000 0.227 187 D C 1.139 177.435 176.300 -0.006 0.000 1.012 187 D CA 0.918 54.915 54.000 -0.006 0.000 0.905 187 D CB 0.243 41.041 40.800 -0.003 0.000 0.895 187 D HN 0.645 nan 8.370 nan 0.000 0.532 188 D N -0.540 119.855 120.400 -0.009 0.000 2.269 188 D HA -0.077 4.563 4.640 -0.000 0.000 0.208 188 D C 1.765 178.058 176.300 -0.012 0.000 0.963 188 D CA 1.332 55.327 54.000 -0.009 0.000 0.864 188 D CB 0.240 41.033 40.800 -0.012 0.000 0.936 188 D HN 0.293 nan 8.370 nan 0.000 0.505 189 G N 0.064 108.855 108.800 -0.015 0.000 2.254 189 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.225 189 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.225 189 G C 0.496 175.376 174.900 -0.034 0.000 1.003 189 G CA 0.613 45.702 45.100 -0.019 0.000 0.622 189 G HN 0.673 nan 8.290 nan 0.000 0.507 190 S N 0.297 115.974 115.700 -0.039 0.000 2.608 190 S HA 0.854 5.324 4.470 -0.000 0.000 0.261 190 S C 0.257 174.825 174.600 -0.053 0.000 1.314 190 S CA 0.872 59.036 58.200 -0.060 0.000 0.992 190 S CB 2.059 65.226 63.200 -0.055 0.000 0.935 190 S HN 2.137 nan 8.310 nan 0.000 0.564 191 A N 0.319 123.098 122.820 -0.068 0.000 2.594 191 A HA 0.743 5.063 4.320 -0.000 0.000 0.291 191 A C -1.282 176.275 177.584 -0.045 0.000 1.105 191 A CA -0.939 51.069 52.037 -0.049 0.000 0.694 191 A CB 1.297 20.270 19.000 -0.045 0.000 1.291 191 A HN 0.845 nan 8.150 nan 0.000 0.410 192 E N 0.402 120.586 120.200 -0.026 0.000 2.241 192 E HA 0.498 4.848 4.350 -0.000 0.000 0.263 192 E C -1.538 175.058 176.600 -0.007 0.000 0.882 192 E CA -0.707 55.684 56.400 -0.015 0.000 0.769 192 E CB 2.351 32.045 29.700 -0.011 0.000 1.185 192 E HN 0.345 nan 8.360 nan 0.000 0.415 193 V N 3.486 123.400 119.914 0.000 0.000 2.347 193 V HA 0.244 4.364 4.120 -0.000 0.000 0.280 193 V C -0.047 176.052 176.094 0.009 0.000 1.021 193 V CA -0.793 61.511 62.300 0.006 0.000 0.847 193 V CB 1.049 32.880 31.823 0.013 0.000 0.990 193 V HN 0.511 nan 8.190 nan 0.000 0.444 194 K N 5.522 125.926 120.400 0.006 0.000 2.248 194 K HA 0.618 4.938 4.320 -0.000 0.000 0.281 194 K C -0.883 175.722 176.600 0.008 0.000 1.054 194 K CA -0.204 56.087 56.287 0.007 0.000 0.903 194 K CB 1.281 33.784 32.500 0.004 0.000 1.077 194 K HN 0.560 nan 8.250 nan 0.000 0.474 195 I N 3.087 123.662 120.570 0.009 0.000 2.406 195 I HA 0.275 4.444 4.170 -0.000 0.000 0.290 195 I C 0.178 176.300 176.117 0.007 0.000 0.999 195 I CA -0.782 60.523 61.300 0.009 0.000 1.124 195 I CB 1.601 39.608 38.000 0.012 0.000 1.289 195 I HN 0.308 nan 8.210 nan 0.000 0.441 196 R N 4.585 125.089 120.500 0.006 0.000 2.205 196 R HA 0.254 4.594 4.340 -0.000 0.000 0.342 196 R C -0.017 176.286 176.300 0.005 0.000 1.058 196 R CA -0.270 55.833 56.100 0.005 0.000 0.904 196 R CB 1.171 31.474 30.300 0.004 0.000 1.089 196 R HN 0.741 nan 8.270 nan 0.000 0.471 197 T N -0.056 114.501 114.554 0.005 0.000 2.860 197 T HA 0.057 4.407 4.350 -0.000 0.000 0.299 197 T C 0.505 175.207 174.700 0.003 0.000 1.045 197 T CA -0.669 61.434 62.100 0.004 0.000 1.071 197 T CB 0.778 69.648 68.868 0.004 0.000 0.985 197 T HN 0.405 nan 8.240 nan 0.000 0.537 198 E N 1.625 121.827 120.200 0.003 0.000 3.187 198 E HA 0.231 4.581 4.350 -0.000 0.000 0.297 198 E C -0.384 176.218 176.600 0.002 0.000 1.515 198 E CA 0.108 56.509 56.400 0.003 0.000 1.641 198 E CB -0.862 28.839 29.700 0.002 0.000 1.314 198 E HN 0.840 nan 8.360 nan 0.000 0.462 199 D N -2.489 117.912 120.400 0.002 0.000 4.569 199 D HA 0.078 4.718 4.640 -0.000 0.000 0.176 199 D C 0.762 177.063 176.300 0.002 0.000 1.237 199 D CA 0.146 54.147 54.000 0.002 0.000 1.009 199 D CB -0.838 39.963 40.800 0.001 0.000 1.341 199 D HN 0.171 nan 8.370 nan 0.000 0.874 200 G N -0.110 108.691 108.800 0.002 0.000 2.812 200 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.219 200 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.219 200 G C 0.636 175.538 174.900 0.002 0.000 1.275 200 G CA 0.114 45.215 45.100 0.002 0.000 0.769 200 G HN 0.681 nan 8.290 nan 0.000 0.527 201 T N 2.726 117.281 114.554 0.002 0.000 2.934 201 T HA 0.466 4.816 4.350 -0.000 0.000 0.306 201 T C 0.191 174.893 174.700 0.003 0.000 1.042 201 T CA 1.289 63.391 62.100 0.003 0.000 1.145 201 T CB 1.016 69.885 68.868 0.003 0.000 0.982 201 T HN 0.452 nan 8.240 nan 0.000 0.544 202 T N 4.318 118.874 114.554 0.004 0.000 2.792 202 T HA 0.595 4.944 4.350 -0.000 0.000 0.280 202 T C -0.046 174.657 174.700 0.005 0.000 0.990 202 T CA -0.480 61.623 62.100 0.004 0.000 0.960 202 T CB 0.685 69.555 68.868 0.004 0.000 0.939 202 T HN 0.394 nan 8.240 nan 0.000 0.439 203 I N 2.320 122.894 120.570 0.007 0.000 2.797 203 I HA 0.603 4.773 4.170 -0.000 0.000 0.307 203 I C -0.730 175.393 176.117 0.010 0.000 1.033 203 I CA -1.235 60.070 61.300 0.009 0.000 1.071 203 I CB 2.244 40.249 38.000 0.010 0.000 1.255 203 I HN 0.249 nan 8.210 nan 0.000 0.445 204 V N 3.148 123.069 119.914 0.012 0.000 2.444 204 V HA 0.338 4.458 4.120 -0.000 0.000 0.294 204 V C -1.042 175.064 176.094 0.020 0.000 1.022 204 V CA -0.720 61.587 62.300 0.013 0.000 0.850 204 V CB 1.669 33.497 31.823 0.008 0.000 0.992 204 V HN 0.549 nan 8.190 nan 0.000 0.426 205 D N 4.170 124.585 120.400 0.025 0.000 2.280 205 D HA 0.374 5.014 4.640 -0.000 0.000 0.236 205 D C -0.149 176.170 176.300 0.031 0.000 1.082 205 D CA -0.353 53.672 54.000 0.042 0.000 0.834 205 D CB 1.834 42.669 40.800 0.058 0.000 1.100 205 D HN 0.426 nan 8.370 nan 0.000 0.486 206 K N 2.287 122.708 120.400 0.034 0.000 2.201 206 K HA 0.532 4.852 4.320 -0.000 0.000 0.278 206 K C -0.056 176.509 176.600 -0.059 0.000 1.027 206 K CA -0.437 55.847 56.287 -0.005 0.000 0.909 206 K CB 1.608 34.109 32.500 0.001 0.000 1.062 206 K HN 0.327 nan 8.250 nan 0.000 0.465 207 I N 4.975 125.448 120.570 -0.161 0.000 2.465 207 I HA 0.320 4.489 4.170 -0.000 0.000 0.291 207 I C -2.107 173.806 176.117 -0.341 0.000 1.014 207 I CA -2.535 58.517 61.300 -0.413 0.000 1.093 207 I CB 2.073 39.884 38.000 -0.314 0.000 1.267 207 I HN 0.441 nan 8.210 nan 0.000 0.431 208 P HA 0.226 nan 4.420 nan 0.000 0.277 208 P C -0.610 176.591 177.300 -0.166 0.000 1.271 208 P CA -0.398 62.571 63.100 -0.218 0.000 0.795 208 P CB 0.837 32.443 31.700 -0.157 0.000 1.101 209 A N -0.202 122.568 122.820 -0.084 0.000 2.445 209 A HA 0.498 4.818 4.320 -0.000 0.000 0.242 209 A C 1.208 178.769 177.584 -0.039 0.000 1.075 209 A CA 0.965 52.971 52.037 -0.052 0.000 0.777 209 A CB -1.146 17.840 19.000 -0.023 0.000 1.013 209 A HN 0.859 nan 8.150 nan 0.000 0.493 210 G N 1.619 110.404 108.800 -0.026 0.000 2.793 210 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.197 210 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.197 210 G C -2.481 172.420 174.900 0.000 0.000 2.112 210 G CA -0.117 44.982 45.100 -0.003 0.000 1.556 210 G HN 0.772 nan 8.290 nan 0.000 0.534 211 P HA 0.425 nan 4.420 nan 0.000 0.269 211 P C -0.492 176.809 177.300 0.001 0.000 1.215 211 P CA 0.400 63.511 63.100 0.018 0.000 0.780 211 P CB 0.644 32.363 31.700 0.031 0.000 0.898 212 E N 1.242 121.452 120.200 0.017 0.000 2.156 212 E HA 0.280 4.630 4.350 -0.000 0.000 0.279 212 E C -0.358 176.250 176.600 0.015 0.000 0.965 212 E CA -0.716 55.691 56.400 0.011 0.000 0.789 212 E CB 0.714 30.424 29.700 0.016 0.000 1.098 212 E HN 0.342 nan 8.360 nan 0.000 0.397 213 L N 4.301 125.528 121.223 0.006 0.000 2.453 213 L HA 0.093 4.433 4.340 -0.000 0.000 0.272 213 L C 1.027 177.906 176.870 0.015 0.000 1.182 213 L CA 0.465 55.311 54.840 0.011 0.000 0.858 213 L CB 0.313 42.373 42.059 0.003 0.000 1.120 213 L HN 0.659 nan 8.230 nan 0.000 0.474 214 I N 1.207 121.788 120.570 0.019 0.000 3.947 214 I HA 0.259 4.429 4.170 -0.000 0.000 0.327 214 I C -0.197 175.929 176.117 0.016 0.000 1.519 214 I CA -0.479 60.832 61.300 0.018 0.000 1.122 214 I CB 0.551 38.564 38.000 0.021 0.000 1.146 214 I HN 0.266 nan 8.210 nan 0.000 0.442 215 V N -1.934 117.989 119.914 0.015 0.000 3.046 215 V HA 0.803 4.922 4.120 -0.000 0.000 0.316 215 V C -0.078 176.022 176.094 0.010 0.000 1.104 215 V CA -0.441 61.867 62.300 0.013 0.000 1.006 215 V CB 1.505 33.338 31.823 0.016 0.000 1.058 215 V HN 0.213 nan 8.190 nan 0.000 0.440 216 S N 0.369 116.074 115.700 0.009 0.000 2.599 216 S HA 0.514 4.984 4.470 -0.000 0.000 0.287 216 S C -0.618 173.986 174.600 0.006 0.000 1.105 216 S CA -0.787 57.417 58.200 0.007 0.000 0.899 216 S CB 1.667 64.871 63.200 0.006 0.000 1.100 216 S HN 0.889 nan 8.310 nan 0.000 0.482 217 E N 0.259 120.462 120.200 0.005 0.000 2.442 217 E HA 0.329 4.678 4.350 -0.000 0.000 0.262 217 E C 1.063 177.666 176.600 0.005 0.000 1.004 217 E CA 1.054 57.457 56.400 0.005 0.000 0.928 217 E CB 0.220 29.922 29.700 0.003 0.000 0.937 217 E HN 1.006 nan 8.360 nan 0.000 0.446 218 G N 2.685 111.488 108.800 0.005 0.000 2.179 218 G HA2 -0.331 3.628 3.960 -0.000 0.000 0.260 218 G HA3 -0.331 3.628 3.960 -0.000 0.000 0.260 218 G C 0.136 175.039 174.900 0.005 0.000 0.977 218 G CA 0.424 45.527 45.100 0.005 0.000 0.641 218 G HN 0.570 nan 8.290 nan 0.000 0.533 219 E N 0.671 120.875 120.200 0.006 0.000 2.266 219 E HA 0.449 4.798 4.350 -0.000 0.000 0.277 219 E C 0.006 176.611 176.600 0.007 0.000 1.018 219 E CA -0.590 55.814 56.400 0.007 0.000 0.840 219 E CB 0.577 30.282 29.700 0.008 0.000 1.082 219 E HN 0.419 nan 8.360 nan 0.000 0.395 220 E N 1.778 121.982 120.200 0.007 0.000 2.313 220 E HA 0.324 4.674 4.350 -0.000 0.000 0.272 220 E C -1.163 175.442 176.600 0.008 0.000 1.038 220 E CA -0.495 55.909 56.400 0.007 0.000 0.863 220 E CB 2.199 31.902 29.700 0.006 0.000 1.060 220 E HN 0.180 nan 8.360 nan 0.000 0.402 221 V N 1.502 121.422 119.914 0.009 0.000 2.888 221 V HA 0.588 4.708 4.120 -0.000 0.000 0.309 221 V C -0.981 175.118 176.094 0.009 0.000 1.114 221 V CA -0.478 61.828 62.300 0.010 0.000 0.940 221 V CB 1.891 33.722 31.823 0.013 0.000 1.021 221 V HN 0.809 nan 8.190 nan 0.000 0.426 222 A N 4.571 127.396 122.820 0.008 0.000 2.304 222 A HA 0.883 5.203 4.320 -0.000 0.000 0.271 222 A C 0.525 178.113 177.584 0.006 0.000 1.091 222 A CA 0.143 52.184 52.037 0.006 0.000 0.812 222 A CB 0.855 19.857 19.000 0.005 0.000 1.056 222 A HN 1.999 nan 8.150 nan 0.000 0.489 223 A N -0.170 122.653 122.820 0.005 0.000 2.511 223 A HA 0.480 4.800 4.320 -0.000 0.000 0.242 223 A C 1.571 179.156 177.584 0.002 0.000 1.069 223 A CA 0.753 52.792 52.037 0.004 0.000 0.763 223 A CB -0.811 18.190 19.000 0.002 0.000 1.001 223 A HN 2.728 nan 8.150 nan 0.000 0.498 224 G N 0.741 109.542 108.800 0.002 0.000 2.205 224 G HA2 0.091 4.051 3.960 -0.000 0.000 0.261 224 G HA3 0.091 4.051 3.960 -0.000 0.000 0.261 224 G C 0.728 175.629 174.900 0.001 0.000 0.980 224 G CA 0.644 45.743 45.100 -0.002 0.000 0.632 224 G HN 2.234 nan 8.290 nan 0.000 0.533 225 A N 0.308 123.132 122.820 0.007 0.000 2.466 225 A HA 0.712 5.032 4.320 -0.000 0.000 0.238 225 A C 1.061 178.655 177.584 0.016 0.000 1.074 225 A CA 1.046 53.089 52.037 0.010 0.000 0.774 225 A CB 0.283 19.290 19.000 0.011 0.000 1.015 225 A HN 2.120 nan 8.150 nan 0.000 0.498 226 A N 1.220 124.051 122.820 0.018 0.000 2.454 226 A HA 0.475 4.795 4.320 -0.000 0.000 0.260 226 A C 0.780 178.387 177.584 0.038 0.000 1.106 226 A CA -0.318 51.736 52.037 0.028 0.000 0.780 226 A CB -0.193 18.822 19.000 0.025 0.000 1.044 226 A HN 0.857 nan 8.150 nan 0.000 0.498 227 L N 2.046 123.304 121.223 0.058 0.000 2.477 227 L HA 0.109 4.449 4.340 -0.000 0.000 0.220 227 L C 1.306 178.210 176.870 0.057 0.000 1.106 227 L CA 1.049 55.923 54.840 0.057 0.000 0.851 227 L CB -0.258 41.846 42.059 0.074 0.000 0.994 227 L HN 0.913 nan 8.230 nan 0.000 0.462 228 T N -3.503 111.095 114.554 0.073 0.000 2.864 228 T HA 0.343 4.693 4.350 -0.000 0.000 0.289 228 T C -0.152 174.582 174.700 0.057 0.000 1.082 228 T CA -1.004 61.136 62.100 0.067 0.000 1.009 228 T CB 1.886 70.814 68.868 0.099 0.000 1.234 228 T HN 0.043 nan 8.240 nan 0.000 0.526 229 N N 0.969 119.698 118.700 0.048 0.000 2.328 229 N HA 0.176 4.915 4.740 -0.000 0.000 0.277 229 N C -0.557 174.982 175.510 0.049 0.000 1.286 229 N CA -0.538 52.536 53.050 0.040 0.000 0.949 229 N CB -0.253 38.253 38.487 0.032 0.000 1.136 229 N HN 0.714 nan 8.380 nan 0.000 0.550 230 N N 0.077 118.800 118.700 0.038 0.000 2.501 230 N HA 0.282 5.021 4.740 -0.000 0.000 0.245 230 N C -2.016 173.515 175.510 0.036 0.000 0.974 230 N CA -2.032 51.041 53.050 0.037 0.000 0.941 230 N CB 0.928 39.430 38.487 0.024 0.000 1.122 230 N HN 0.398 nan 8.380 nan 0.000 0.507 231 P HA -0.015 nan 4.420 nan 0.000 0.241 231 P C -0.066 177.251 177.300 0.027 0.000 1.191 231 P CA -0.002 63.120 63.100 0.036 0.000 0.771 231 P CB 0.202 31.927 31.700 0.042 0.000 0.929 232 N N 1.638 120.352 118.700 0.023 0.000 2.412 232 N HA 0.007 4.747 4.740 -0.000 0.000 0.258 232 N C 0.855 176.373 175.510 0.013 0.000 1.236 232 N CA 0.328 53.386 53.050 0.014 0.000 0.882 232 N CB 0.565 39.058 38.487 0.011 0.000 1.066 232 N HN -0.112 nan 8.380 nan 0.000 0.465 233 V N 0.675 120.590 119.914 0.003 0.000 3.330 233 V HA 0.578 4.698 4.120 -0.000 0.000 0.309 233 V C 0.846 176.929 176.094 -0.018 0.000 1.481 233 V CA 0.288 62.590 62.300 0.003 0.000 1.068 233 V CB 0.107 31.935 31.823 0.008 0.000 0.935 233 V HN 0.498 nan 8.190 nan 0.000 0.453 234 G N -0.453 108.331 108.800 -0.026 0.000 2.990 234 G HA2 0.854 4.814 3.960 -0.000 0.000 0.208 234 G HA3 0.854 4.814 3.960 -0.000 0.000 0.208 234 G C -0.105 174.804 174.900 0.015 0.000 1.334 234 G CA -0.514 44.558 45.100 -0.047 0.000 1.024 234 G HN 1.295 nan 8.290 nan 0.000 0.574 235 G N -2.271 106.552 108.800 0.038 0.000 2.325 235 G HA2 0.494 4.454 3.960 -0.000 0.000 0.297 235 G HA3 0.494 4.454 3.960 -0.000 0.000 0.297 235 G C -2.156 172.824 174.900 0.134 0.000 1.448 235 G CA -0.630 44.526 45.100 0.095 0.000 0.838 235 G HN 1.023 nan 8.290 nan 0.000 0.579 236 F N 0.708 120.658 119.950 -0.001 0.000 2.520 236 F HA 0.831 5.358 4.527 -0.000 0.000 0.322 236 F C 0.241 176.036 175.800 -0.008 0.000 1.103 236 F CA 0.093 58.077 58.000 -0.026 0.000 0.926 236 F CB 2.160 41.150 39.000 -0.016 0.000 1.154 236 F HN 0.900 nan 8.300 nan 0.000 0.453 237 G N 4.141 112.426 108.800 -0.857 0.000 2.642 237 G HA2 0.591 4.551 3.960 -0.000 0.000 0.293 237 G HA3 0.591 4.551 3.960 -0.000 0.000 0.293 237 G C -2.104 172.307 174.900 -0.815 0.000 1.341 237 G CA -0.825 43.889 45.100 -0.643 0.000 0.916 237 G HN 0.653 nan 8.290 nan 0.000 0.474 238 Q N -0.560 118.978 119.800 -0.437 0.000 2.413 238 Q HA 0.670 5.010 4.340 -0.000 0.000 0.276 238 Q C -1.020 174.895 176.000 -0.142 0.000 1.099 238 Q CA -0.929 54.703 55.803 -0.284 0.000 0.814 238 Q CB 3.255 31.895 28.738 -0.163 0.000 1.379 238 Q HN 0.530 nan 8.270 nan 0.000 0.436 239 K N 1.036 121.386 120.400 -0.084 0.000 2.557 239 K HA 0.330 4.650 4.320 -0.000 0.000 0.257 239 K C -1.928 174.668 176.600 -0.007 0.000 0.933 239 K CA -0.477 55.784 56.287 -0.043 0.000 0.820 239 K CB 1.683 34.154 32.500 -0.050 0.000 1.330 239 K HN 0.454 nan 8.250 nan 0.000 0.432 240 D N 1.201 121.607 120.400 0.010 0.000 2.269 240 D HA 0.464 5.104 4.640 -0.000 0.000 0.244 240 D C -0.856 175.421 176.300 -0.038 0.000 0.992 240 D CA -0.115 53.892 54.000 0.013 0.000 0.894 240 D CB 2.259 43.107 40.800 0.080 0.000 1.248 240 D HN 0.491 nan 8.370 nan 0.000 0.468 241 T N -0.193 114.310 114.554 -0.084 0.000 2.816 241 T HA 0.487 4.837 4.350 -0.000 0.000 0.299 241 T C -1.442 173.191 174.700 -0.111 0.000 1.230 241 T CA -0.575 61.477 62.100 -0.079 0.000 1.007 241 T CB 1.335 70.164 68.868 -0.065 0.000 1.289 241 T HN 0.258 nan 8.240 nan 0.000 0.508 242 E N 0.753 120.896 120.200 -0.094 0.000 2.320 242 E HA 0.745 5.095 4.350 -0.000 0.000 0.264 242 E C -1.092 175.441 176.600 -0.113 0.000 0.923 242 E CA -0.942 55.394 56.400 -0.107 0.000 0.796 242 E CB 2.923 32.569 29.700 -0.089 0.000 1.262 242 E HN 0.540 nan 8.360 nan 0.000 0.428 243 I N 0.775 121.269 120.570 -0.126 0.000 2.752 243 I HA 0.256 4.426 4.170 -0.000 0.000 0.295 243 I C -1.668 174.373 176.117 -0.128 0.000 1.219 243 I CA -0.952 60.267 61.300 -0.136 0.000 1.030 243 I CB 1.927 39.819 38.000 -0.180 0.000 1.259 243 I HN 0.257 nan 8.210 nan 0.000 0.423 244 V N 7.134 126.977 119.914 -0.118 0.000 2.350 244 V HA 0.267 4.387 4.120 -0.000 0.000 0.276 244 V C -0.192 175.892 176.094 -0.017 0.000 1.028 244 V CA -0.589 61.644 62.300 -0.111 0.000 0.860 244 V CB 1.278 33.043 31.823 -0.098 0.000 0.990 244 V HN 0.457 nan 8.190 nan 0.000 0.453 245 L N 5.937 127.197 121.223 0.063 0.000 2.342 245 L HA 0.394 4.734 4.340 -0.000 0.000 0.285 245 L C 0.033 177.065 176.870 0.270 0.000 1.095 245 L CA 0.649 55.630 54.840 0.235 0.000 0.843 245 L CB 0.714 43.014 42.059 0.401 0.000 1.201 245 L HN 0.819 nan 8.230 nan 0.000 0.445 246 Q N 2.776 122.686 119.800 0.183 0.000 2.215 246 Q HA 0.486 4.826 4.340 -0.000 0.000 0.256 246 Q C -0.741 175.200 176.000 -0.098 0.000 0.972 246 Q CA -0.698 55.137 55.803 0.053 0.000 0.889 246 Q CB 1.435 30.159 28.738 -0.022 0.000 1.281 246 Q HN 0.746 nan 8.270 nan 0.000 0.456 247 S N 3.796 119.246 115.700 -0.417 0.000 2.499 247 S HA 0.354 4.824 4.470 -0.000 0.000 0.279 247 S C -2.390 172.049 174.600 -0.269 0.000 1.219 247 S CA -1.047 56.771 58.200 -0.637 0.000 1.062 247 S CB 0.960 63.706 63.200 -0.756 0.000 0.978 247 S HN 0.547 nan 8.310 nan 0.000 0.489 248 P HA -0.074 nan 4.420 nan 0.000 0.261 248 P C -0.035 177.209 177.300 -0.093 0.000 1.173 248 P CA 0.304 63.349 63.100 -0.091 0.000 0.760 248 P CB 0.113 31.780 31.700 -0.053 0.000 0.783 249 N N 0.000 118.659 118.700 -0.068 0.000 1.763 249 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 249 N CA 0.000 53.014 53.050 -0.059 0.000 0.885 249 N CB 0.000 38.456 38.487 -0.051 0.000 1.341 249 N HN 0.000 nan 8.380 nan 0.000 0.667